GENERAL INFO

Title: 000007095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -462.634584291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0870 -68.5886 -68.5874 0.0002 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -462.634618827 Eh
Zero-point correction 0.177860 Eh
Thermal correction to Energy 0.186252 Eh
Thermal correction to Enthalpy 0.187196 Eh
Thermal correction to Gibbs Free Energy 0.143990 Eh
Sum of electronic and zero-point Energies -462.456759 Eh
Sum of electronic and thermal Energies -462.448367 Eh
Sum of electronic and thermal Enthalpies -462.447423 Eh
Sum of electronic and thermal Free Energies -462.490629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0873 -68.5865 -68.5878 -0.0002 0.0003 0.0000

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