GENERAL INFO

Title: 000143785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77682
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: -463.722278457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6201 -69.7332 -69.7364 -0.0003 -0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -463.722465783 Eh
Zero-point correction 0.200455 Eh
Thermal correction to Energy 0.209432 Eh
Thermal correction to Enthalpy 0.210377 Eh
Thermal correction to Gibbs Free Energy 0.166981 Eh
Sum of electronic and zero-point Energies -463.522011 Eh
Sum of electronic and thermal Energies -463.513033 Eh
Sum of electronic and thermal Enthalpies -463.512089 Eh
Sum of electronic and thermal Free Energies -463.555485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6190 -69.7318 -69.7352 -0.0002 -0.0001 0.0000

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