GENERAL INFO

Title: /def2SVP/O3LYP A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321889
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.660888932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0702 -0.1807 0.0000 1.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2180 -35.3845 -43.4682 1.8150 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.660888932 Eh
Zero-point correction 0.150468 Eh
Thermal correction to Energy 0.157063 Eh
Thermal correction to Enthalpy 0.158007 Eh
Thermal correction to Gibbs Free Energy 0.120272 Eh
Sum of electronic and zero-point Energies -347.510420 Eh
Sum of electronic and thermal Energies -347.503826 Eh
Sum of electronic and thermal Enthalpies -347.502882 Eh
Sum of electronic and thermal Free Energies -347.540617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0702 -0.1807 0.0000 1.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2180 -35.3845 -43.4682 1.8149 0.0000 -0.0000

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