GENERAL INFO

Title: /631Gd/MN12L TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321579
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s):
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.687877731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.7361 0.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0236 -35.1320 -42.0271 3.3471 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.687877731 Eh
Zero-point correction 0.151916 Eh
Thermal correction to Energy 0.158883 Eh
Thermal correction to Enthalpy 0.159827 Eh
Thermal correction to Gibbs Free Energy 0.120973 Eh
Sum of electronic and zero-point Energies -347.535962 Eh
Sum of electronic and thermal Energies -347.528995 Eh
Sum of electronic and thermal Enthalpies -347.528050 Eh
Sum of electronic and thermal Free Energies -347.566905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.7361 0.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0237 -35.1321 -42.0271 3.3471 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License