GENERAL INFO

Title: 000107074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 2
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: -696.205779034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4534 0.1938 -1.7083 1.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5185 -94.5016 -100.0090 6.1814 6.0840 2.8505

JOB |

Energies

Energy Value Units
SCF Done: -696.205802778 Eh
Zero-point correction 0.330610 Eh
Thermal correction to Energy 0.346803 Eh
Thermal correction to Enthalpy 0.347747 Eh
Thermal correction to Gibbs Free Energy 0.284480 Eh
Sum of electronic and zero-point Energies -695.875193 Eh
Sum of electronic and thermal Energies -695.859000 Eh
Sum of electronic and thermal Enthalpies -695.858055 Eh
Sum of electronic and thermal Free Energies -695.921322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5164 0.4347 -1.6449 1.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7648 -96.0919 -100.0805 4.5412 6.1730 2.3848

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