GENERAL INFO

Title: 000142245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76537
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: -463.715146744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1043 0.0001 0.0730 0.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2338 -63.5313 -72.9416 0.0002 1.5480 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -463.715146674 Eh
Zero-point correction 0.197539 Eh
Thermal correction to Energy 0.207184 Eh
Thermal correction to Enthalpy 0.208128 Eh
Thermal correction to Gibbs Free Energy 0.163319 Eh
Sum of electronic and zero-point Energies -463.517607 Eh
Sum of electronic and thermal Energies -463.507963 Eh
Sum of electronic and thermal Enthalpies -463.507019 Eh
Sum of electronic and thermal Free Energies -463.551828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1044 0.0001 -0.0729 0.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2412 -63.5313 -72.9427 -0.0001 1.5526 -0.0001

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