GENERAL INFO

Title: /def2SVP/SOGGA11X A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321787
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RSOGGA11X
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: -347.682346195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4863 -0.2779 -0.0000 1.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8061 -35.6634 -44.5166 1.5179 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.682346195 Eh
Zero-point correction 0.153763 Eh
Thermal correction to Energy 0.160126 Eh
Thermal correction to Enthalpy 0.161070 Eh
Thermal correction to Gibbs Free Energy 0.123762 Eh
Sum of electronic and zero-point Energies -347.528583 Eh
Sum of electronic and thermal Energies -347.522221 Eh
Sum of electronic and thermal Enthalpies -347.521276 Eh
Sum of electronic and thermal Free Energies -347.558584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4863 -0.2779 -0.0000 1.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8062 -35.6634 -44.5166 1.5179 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License