GENERAL INFO

Title: /def2SVP/wB97X A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321880
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RwB97X
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: -347.682301104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5908 -0.2968 -0.0000 1.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3772 -35.3819 -44.0492 1.3945 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.682301104 Eh
Zero-point correction 0.153504 Eh
Thermal correction to Energy 0.159815 Eh
Thermal correction to Enthalpy 0.160760 Eh
Thermal correction to Gibbs Free Energy 0.123557 Eh
Sum of electronic and zero-point Energies -347.528797 Eh
Sum of electronic and thermal Energies -347.522486 Eh
Sum of electronic and thermal Enthalpies -347.521542 Eh
Sum of electronic and thermal Free Energies -347.558744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5908 -0.2968 0.0000 1.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3772 -35.3819 -44.0492 1.3945 0.0000 0.0000

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