GENERAL INFO

Title: 000033712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -428.161697867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6259 -0.2864 0.0682 0.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4234 -63.7312 -71.9628 -0.3685 -0.1538 -0.5154

JOB |

Energies

Energy Value Units
SCF Done: -428.161693931 Eh
Zero-point correction 0.236754 Eh
Thermal correction to Energy 0.248294 Eh
Thermal correction to Enthalpy 0.249238 Eh
Thermal correction to Gibbs Free Energy 0.200661 Eh
Sum of electronic and zero-point Energies -427.924940 Eh
Sum of electronic and thermal Energies -427.913400 Eh
Sum of electronic and thermal Enthalpies -427.912456 Eh
Sum of electronic and thermal Free Energies -427.961033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6011 0.3393 -0.0409 0.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5284 -63.7973 -71.9981 0.4907 0.0419 -0.0497

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