GENERAL INFO

Title: 000136317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69724
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: -465.040833258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8237 0.3068 -0.0739 0.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0622 -66.9482 -73.9771 0.9959 -0.7293 0.9339

JOB |

Energies

Energy Value Units
SCF Done: -465.040837773 Eh
Zero-point correction 0.225230 Eh
Thermal correction to Energy 0.234471 Eh
Thermal correction to Enthalpy 0.235415 Eh
Thermal correction to Gibbs Free Energy 0.191241 Eh
Sum of electronic and zero-point Energies -464.815607 Eh
Sum of electronic and thermal Energies -464.806367 Eh
Sum of electronic and thermal Enthalpies -464.805422 Eh
Sum of electronic and thermal Free Energies -464.849597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8018 0.3617 0.0746 0.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0501 -67.1084 -73.9806 -1.1146 -0.6799 -0.9813

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