GENERAL INFO

Title: 000011306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7323
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: -463.851230149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1355 -63.0140 -76.6915 1.4858 0.0009 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -463.851228238 Eh
Zero-point correction 0.199777 Eh
Thermal correction to Energy 0.209939 Eh
Thermal correction to Enthalpy 0.210883 Eh
Thermal correction to Gibbs Free Energy 0.164815 Eh
Sum of electronic and zero-point Energies -463.651451 Eh
Sum of electronic and thermal Energies -463.641289 Eh
Sum of electronic and thermal Enthalpies -463.640345 Eh
Sum of electronic and thermal Free Energies -463.686413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7147 -63.4306 -76.6931 1.2912 0.0010 0.0006

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