GENERAL INFO

Title: 000017783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 1
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: -503.322125944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6853 0.6226 0.0328 1.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8312 -69.8513 -76.0832 -5.4697 -0.0567 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -503.322080703 Eh
Zero-point correction 0.238733 Eh
Thermal correction to Energy 0.252747 Eh
Thermal correction to Enthalpy 0.253692 Eh
Thermal correction to Gibbs Free Energy 0.199043 Eh
Sum of electronic and zero-point Energies -503.083347 Eh
Sum of electronic and thermal Energies -503.069333 Eh
Sum of electronic and thermal Enthalpies -503.068389 Eh
Sum of electronic and thermal Free Energies -503.123038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5665 0.8788 -0.0130 1.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2401 -71.4779 -76.0813 4.6091 0.0238 0.0557

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