GENERAL INFO

Title: 000142161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76604
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: -465.012472006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6152 0.2835 0.2881 0.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1424 -67.4119 -74.2411 0.6911 -0.1618 2.5331

JOB |

Energies

Energy Value Units
SCF Done: -465.012450376 Eh
Zero-point correction 0.221817 Eh
Thermal correction to Energy 0.232655 Eh
Thermal correction to Enthalpy 0.233599 Eh
Thermal correction to Gibbs Free Energy 0.185092 Eh
Sum of electronic and zero-point Energies -464.790633 Eh
Sum of electronic and thermal Energies -464.779796 Eh
Sum of electronic and thermal Enthalpies -464.778852 Eh
Sum of electronic and thermal Free Energies -464.827358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6110 0.3785 0.1590 0.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2254 -66.6415 -75.0617 0.6407 -0.2807 -0.3901

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