GENERAL INFO

Title: /def2SVP/D3BJ_CAM_B3LYP A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321847
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RCAM-B3LYP
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: -347.576960210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4651 -0.3408 -0.0000 1.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6229 -35.6635 -44.0369 1.4746 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.576960210 Eh
Zero-point correction 0.152746 Eh
Thermal correction to Energy 0.159171 Eh
Thermal correction to Enthalpy 0.160115 Eh
Thermal correction to Gibbs Free Energy 0.122705 Eh
Sum of electronic and zero-point Energies -347.424214 Eh
Sum of electronic and thermal Energies -347.417789 Eh
Sum of electronic and thermal Enthalpies -347.416845 Eh
Sum of electronic and thermal Free Energies -347.454255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4651 -0.3408 0.0000 1.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6229 -35.6635 -44.0368 1.4746 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License