GENERAL INFO

Title: 000021096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14
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: -465.008938499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2172 -0.1222 0.1678 0.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9039 -72.1420 -70.0602 -0.6477 0.6845 2.6109

JOB |

Energies

Energy Value Units
SCF Done: -465.008950395 Eh
Zero-point correction 0.223003 Eh
Thermal correction to Energy 0.233252 Eh
Thermal correction to Enthalpy 0.234196 Eh
Thermal correction to Gibbs Free Energy 0.186519 Eh
Sum of electronic and zero-point Energies -464.785948 Eh
Sum of electronic and thermal Energies -464.775698 Eh
Sum of electronic and thermal Enthalpies -464.774754 Eh
Sum of electronic and thermal Free Energies -464.822431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2181 -0.1751 0.1089 0.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9239 -70.4040 -71.8133 0.6819 -0.5500 2.7318

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