GENERAL INFO

Title: 000014315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9398
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: -463.845683185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3395 -0.2918 -0.0351 0.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6733 -63.4331 -76.8201 0.2709 -1.6497 -1.5280

JOB |

Energies

Energy Value Units
SCF Done: -463.845760002 Eh
Zero-point correction 0.200729 Eh
Thermal correction to Energy 0.210616 Eh
Thermal correction to Enthalpy 0.211560 Eh
Thermal correction to Gibbs Free Energy 0.165587 Eh
Sum of electronic and zero-point Energies -463.645031 Eh
Sum of electronic and thermal Energies -463.635144 Eh
Sum of electronic and thermal Enthalpies -463.634200 Eh
Sum of electronic and thermal Free Energies -463.680173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3712 -0.2511 0.0333 0.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6550 -63.5754 -76.7925 -0.1086 -1.6709 1.6367

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