GENERAL INFO

Title: 000139048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6
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: -460.034226168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0001 -0.0004 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8074 -56.7983 -73.4060 0.0041 0.0020 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -460.034209296 Eh
Zero-point correction 0.124669 Eh
Thermal correction to Energy 0.135599 Eh
Thermal correction to Enthalpy 0.136543 Eh
Thermal correction to Gibbs Free Energy 0.088207 Eh
Sum of electronic and zero-point Energies -459.909540 Eh
Sum of electronic and thermal Energies -459.898611 Eh
Sum of electronic and thermal Enthalpies -459.897666 Eh
Sum of electronic and thermal Free Energies -459.946002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 0.0004 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7978 -56.8101 -73.4050 -0.0005 -0.0007 -0.0019

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