GENERAL INFO

Title: /def2SVP/B97D3 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321873
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RB97D3
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: -347.554885227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.7381 0.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5252 -35.6337 -41.6679 2.9021 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.554885227 Eh
Zero-point correction 0.147816 Eh
Thermal correction to Energy 0.154614 Eh
Thermal correction to Enthalpy 0.155558 Eh
Thermal correction to Gibbs Free Energy 0.118100 Eh
Sum of electronic and zero-point Energies -347.407069 Eh
Sum of electronic and thermal Energies -347.400271 Eh
Sum of electronic and thermal Enthalpies -347.399327 Eh
Sum of electronic and thermal Free Energies -347.436785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7381 0.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5252 -35.6337 -41.6679 2.9021 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License