GENERAL INFO

Title: 000138383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72168
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: -463.791115544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0782 0.2590 -0.0628 0.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8378 -64.5216 -72.5036 -1.1597 -0.3045 -0.1331

JOB |

Energies

Energy Value Units
SCF Done: -463.791124203 Eh
Zero-point correction 0.200180 Eh
Thermal correction to Energy 0.209570 Eh
Thermal correction to Enthalpy 0.210514 Eh
Thermal correction to Gibbs Free Energy 0.165241 Eh
Sum of electronic and zero-point Energies -463.590944 Eh
Sum of electronic and thermal Energies -463.581554 Eh
Sum of electronic and thermal Enthalpies -463.580610 Eh
Sum of electronic and thermal Free Energies -463.625883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0736 -0.2594 -0.0666 0.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7726 -64.5905 -72.5052 -1.2039 0.1865 0.3034

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