GENERAL INFO

Title: 000145303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79438
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: -463.691104835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3305 -0.0003 0.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6916 -69.3287 -65.6603 0.0000 0.0008 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -463.691104835 Eh
Zero-point correction 0.200985 Eh
Thermal correction to Energy 0.209061 Eh
Thermal correction to Enthalpy 0.210005 Eh
Thermal correction to Gibbs Free Energy 0.168284 Eh
Sum of electronic and zero-point Energies -463.490120 Eh
Sum of electronic and thermal Energies -463.482044 Eh
Sum of electronic and thermal Enthalpies -463.481100 Eh
Sum of electronic and thermal Free Energies -463.522820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3305 0.0000 0.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6916 -69.3217 -65.6603 0.0000 0.0006 0.0000

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