GENERAL INFO

Title: 000009214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8194
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: -461.379428911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6978 -59.1989 -75.6949 0.0000 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -461.379428911 Eh
Zero-point correction 0.155581 Eh
Thermal correction to Energy 0.163808 Eh
Thermal correction to Enthalpy 0.164752 Eh
Thermal correction to Gibbs Free Energy 0.122337 Eh
Sum of electronic and zero-point Energies -461.223848 Eh
Sum of electronic and thermal Energies -461.215621 Eh
Sum of electronic and thermal Enthalpies -461.214677 Eh
Sum of electronic and thermal Free Energies -461.257092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6978 -59.1989 -75.6950 0.0000 -0.0001 -0.0001

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