GENERAL INFO

Title: 000142994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16
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: -466.167222780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.7688 -0.0001 1.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8975 -79.3806 -68.4726 -0.0010 0.1314 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -466.167222951 Eh
Zero-point correction 0.245790 Eh
Thermal correction to Energy 0.255939 Eh
Thermal correction to Enthalpy 0.256883 Eh
Thermal correction to Gibbs Free Energy 0.211340 Eh
Sum of electronic and zero-point Energies -465.921433 Eh
Sum of electronic and thermal Energies -465.911284 Eh
Sum of electronic and thermal Enthalpies -465.910340 Eh
Sum of electronic and thermal Free Energies -465.955883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7688 -0.0003 1.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8973 -79.9017 -68.4727 0.0002 -0.1321 0.0022

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