GENERAL INFO

Title: 000011387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7256
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: -463.853508594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4770 -63.7009 -76.5980 0.1520 -0.1211 0.8888

JOB |

Energies

Energy Value Units
SCF Done: -463.853530455 Eh
Zero-point correction 0.199105 Eh
Thermal correction to Energy 0.209699 Eh
Thermal correction to Enthalpy 0.210643 Eh
Thermal correction to Gibbs Free Energy 0.162852 Eh
Sum of electronic and zero-point Energies -463.654425 Eh
Sum of electronic and thermal Energies -463.643831 Eh
Sum of electronic and thermal Enthalpies -463.642887 Eh
Sum of electronic and thermal Free Energies -463.690679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4703 -63.6438 -76.6607 -0.0399 0.0018 -0.0031

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