GENERAL INFO

Title: 000138899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8
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: -461.238423378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0163 0.0001 -0.0001 1.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3707 -62.0829 -71.1867 -0.0022 -0.0004 -1.1162

JOB |

Energies

Energy Value Units
SCF Done: -461.238423284 Eh
Zero-point correction 0.148656 Eh
Thermal correction to Energy 0.159481 Eh
Thermal correction to Enthalpy 0.160425 Eh
Thermal correction to Gibbs Free Energy 0.112225 Eh
Sum of electronic and zero-point Energies -461.089768 Eh
Sum of electronic and thermal Energies -461.078942 Eh
Sum of electronic and thermal Enthalpies -461.077998 Eh
Sum of electronic and thermal Free Energies -461.126199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0165 0.0004 0.0001 1.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4931 -62.1795 -71.0899 0.0040 0.0011 -1.4554

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