GENERAL INFO

Title: /def2SVP/PW6B95D3 A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321865
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95D3
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: -348.245117907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2423 -0.2586 -0.0000 1.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1938 -35.3116 -43.6406 1.7195 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.245117907 Eh
Zero-point correction 0.152267 Eh
Thermal correction to Energy 0.158776 Eh
Thermal correction to Enthalpy 0.159721 Eh
Thermal correction to Gibbs Free Energy 0.122171 Eh
Sum of electronic and zero-point Energies -348.092851 Eh
Sum of electronic and thermal Energies -348.086342 Eh
Sum of electronic and thermal Enthalpies -348.085397 Eh
Sum of electronic and thermal Free Energies -348.122947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2423 -0.2586 -0.0000 1.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1938 -35.3116 -43.6406 1.7195 0.0000 -0.0000

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