GENERAL INFO

Title: 000143380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12
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: -463.800861167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8456 -0.4895 0.0002 1.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3786 -61.8921 -76.9236 -0.6181 -0.0002 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -463.800852520 Eh
Zero-point correction 0.198097 Eh
Thermal correction to Energy 0.208822 Eh
Thermal correction to Enthalpy 0.209766 Eh
Thermal correction to Gibbs Free Energy 0.161674 Eh
Sum of electronic and zero-point Energies -463.602756 Eh
Sum of electronic and thermal Energies -463.592030 Eh
Sum of electronic and thermal Enthalpies -463.591086 Eh
Sum of electronic and thermal Free Energies -463.639178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8187 0.5822 -0.0002 1.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5859 -62.0266 -76.9236 0.8399 0.0004 0.0009

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