GENERAL INFO

Title: 000013652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9861
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: -463.847583508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5880 -0.0296 -0.0290 0.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0217 -63.3746 -76.8760 0.0276 -1.3191 -1.6883

JOB |

Energies

Energy Value Units
SCF Done: -463.847601908 Eh
Zero-point correction 0.200375 Eh
Thermal correction to Energy 0.210380 Eh
Thermal correction to Enthalpy 0.211324 Eh
Thermal correction to Gibbs Free Energy 0.164598 Eh
Sum of electronic and zero-point Energies -463.647227 Eh
Sum of electronic and thermal Energies -463.637222 Eh
Sum of electronic and thermal Enthalpies -463.636278 Eh
Sum of electronic and thermal Free Energies -463.683004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5885 -0.0221 0.0228 0.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1988 -63.1848 -77.0297 -0.1087 -1.5452 0.4481

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