GENERAL INFO

Title: 000283675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O2
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: -696.215951440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2550 -2.6982 -4.3962 5.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0809 -101.7862 -102.4205 9.1162 -6.8796 -6.6553

JOB |

Energies

Energy Value Units
SCF Done: -696.215843471 Eh
Zero-point correction 0.330508 Eh
Thermal correction to Energy 0.347123 Eh
Thermal correction to Enthalpy 0.348067 Eh
Thermal correction to Gibbs Free Energy 0.286851 Eh
Sum of electronic and zero-point Energies -695.885336 Eh
Sum of electronic and thermal Energies -695.868720 Eh
Sum of electronic and thermal Enthalpies -695.867776 Eh
Sum of electronic and thermal Free Energies -695.928992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3990 2.5411 -4.4786 5.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4437 -102.0918 -102.9452 9.3746 6.7477 6.4926

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