GENERAL INFO

Title: 000123357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91412
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: -461.383583008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6362 0.3458 0.0030 0.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1992 -57.4433 -75.5616 1.4998 -0.0108 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -461.383589211 Eh
Zero-point correction 0.153823 Eh
Thermal correction to Energy 0.162920 Eh
Thermal correction to Enthalpy 0.163864 Eh
Thermal correction to Gibbs Free Energy 0.119719 Eh
Sum of electronic and zero-point Energies -461.229767 Eh
Sum of electronic and thermal Energies -461.220669 Eh
Sum of electronic and thermal Enthalpies -461.219725 Eh
Sum of electronic and thermal Free Energies -461.263870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6378 0.3429 0.0030 0.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2225 -57.4607 -75.5617 1.4946 -0.0109 -0.0069

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