GENERAL INFO

Title: 000118108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -697.403938414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0926 -0.8138 -1.3261 1.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4036 -95.8492 -102.6156 -2.1938 -4.1635 -4.0248

JOB |

Energies

Energy Value Units
SCF Done: -697.403962083 Eh
Zero-point correction 0.351277 Eh
Thermal correction to Energy 0.369746 Eh
Thermal correction to Enthalpy 0.370690 Eh
Thermal correction to Gibbs Free Energy 0.302953 Eh
Sum of electronic and zero-point Energies -697.052685 Eh
Sum of electronic and thermal Energies -697.034216 Eh
Sum of electronic and thermal Enthalpies -697.033272 Eh
Sum of electronic and thermal Free Energies -697.101009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0799 0.3728 1.5198 1.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3293 -94.1394 -104.2696 0.7903 4.5461 -1.3201

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