Siddheshwar Chopra
sidhusai@gmail.com
USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
P= 1.01325E+05 PASCAL.
ALL FREQUENCIES ARE SCALED BY 1.00000
THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2)
31658.11095 31913.17234 32879.60601
THE ROTATIONAL SYMMETRY NUMBER IS 1.0
THE ROTATIONAL CONSTANTS ARE (IN GHZ)
0.05696 0.05650 0.05484
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.267828 HARTREE/MOLECULE 58781.396629 CM**-1/MOLECULE
168.064615 KCAL/MOL 703.182350 KJ/MOL
Q LN Q
ELEC. 1.00000E+00 0.000000
TRANS. 1.07172E+10 23.095120
ROT. 2.86758E+08 19.474148
VIB. 2.34107E+43 99.861768
TOT. 7.19470E+61 142.431036
E H G CV CP S
KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K
ELEC. 0.000 0.000 0.000 0.000 0.000 0.000
TRANS. 9.977 16.629 -153.618 12.472 20.786 212.808
ROT. 9.977 9.977 -129.533 12.472 12.472 174.388
VIB. 1313.984 1313.984 38.949 1127.955 1127.955 1593.794
TOTAL 1333.939 1340.590 -244.202 1152.898 1161.213 1980.990
E H G CV CP S
KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K
ELEC. 0.000 0.000 0.000 0.000 0.000 0.000
TRANS. 2.385 3.974 -36.716 2.981 4.968 50.862
ROT. 2.385 2.385 -30.959 2.981 2.981 41.680
VIB. 314.050 314.050 9.309 269.588 269.588 380.926
TOTAL 318.819 320.409 -58.366 275.549 277.537 473.468
Also what about the NEGATIVE values of "G" here? DO they indicate some information regarding the stability or anything else? We should add this value as it is to the E-Final value right?
Regards,