GENERAL INFO

Title: /631Gd/D3BJ_B3LYP TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321656
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -348.055293259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2902 0.0691 -0.0000 0.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9403 -34.9816 -42.7438 2.2984 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.055293259 Eh
Zero-point correction 0.150771 Eh
Thermal correction to Energy 0.156753 Eh
Thermal correction to Enthalpy 0.157697 Eh
Thermal correction to Gibbs Free Energy 0.121071 Eh
Sum of electronic and zero-point Energies -347.904523 Eh
Sum of electronic and thermal Energies -347.898540 Eh
Sum of electronic and thermal Enthalpies -347.897596 Eh
Sum of electronic and thermal Free Energies -347.934222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2902 0.0691 0.0000 0.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9403 -34.9815 -42.7438 2.2984 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License