GENERAL INFO

Title: 000138842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71757
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: -462.613196018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8925 0.0000 -0.0001 0.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9376 -62.4080 -74.6006 0.0000 -0.0001 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -462.613196018 Eh
Zero-point correction 0.178327 Eh
Thermal correction to Energy 0.187030 Eh
Thermal correction to Enthalpy 0.187974 Eh
Thermal correction to Gibbs Free Energy 0.144732 Eh
Sum of electronic and zero-point Energies -462.434869 Eh
Sum of electronic and thermal Energies -462.426166 Eh
Sum of electronic and thermal Enthalpies -462.425222 Eh
Sum of electronic and thermal Free Energies -462.468464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8925 0.0000 0.0001 0.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0292 -62.4080 -74.6006 0.0000 -0.0001 0.0010

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