GENERAL INFO

Title: 000177559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105038
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: -462.652855023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.0173 0.0000 1.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7328 -60.2754 -74.6312 -0.0001 -0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -462.652855023 Eh
Zero-point correction 0.179513 Eh
Thermal correction to Energy 0.187973 Eh
Thermal correction to Enthalpy 0.188917 Eh
Thermal correction to Gibbs Free Energy 0.146051 Eh
Sum of electronic and zero-point Energies -462.473342 Eh
Sum of electronic and thermal Energies -462.464882 Eh
Sum of electronic and thermal Enthalpies -462.463938 Eh
Sum of electronic and thermal Free Energies -462.506804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0173 0.0000 1.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7328 -60.3739 -74.6312 0.0000 -0.0006 -0.0001

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