GENERAL INFO

Title: /631Gd/O3LYP TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321720
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RO3LYP
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -347.896175164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 1.8566 1.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9616 -33.1087 -39.5812 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.896175164 Eh
Zero-point correction 0.150418 Eh
Thermal correction to Energy 0.156753 Eh
Thermal correction to Enthalpy 0.157697 Eh
Thermal correction to Gibbs Free Energy 0.121048 Eh
Sum of electronic and zero-point Energies -347.745757 Eh
Sum of electronic and thermal Energies -347.739423 Eh
Sum of electronic and thermal Enthalpies -347.738478 Eh
Sum of electronic and thermal Free Energies -347.775127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 1.8566 1.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9616 -33.1087 -39.5811 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License