GENERAL INFO

Title: 000278213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.157740922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7199 -1.7848 -3.3049 5.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4628 -97.5207 -104.6480 2.5298 14.7776 1.1242

JOB |

Energies

Energy Value Units
SCF Done: -770.157726477 Eh
Zero-point correction 0.314559 Eh
Thermal correction to Energy 0.330023 Eh
Thermal correction to Enthalpy 0.330967 Eh
Thermal correction to Gibbs Free Energy 0.273794 Eh
Sum of electronic and zero-point Energies -769.843167 Eh
Sum of electronic and thermal Energies -769.827704 Eh
Sum of electronic and thermal Enthalpies -769.826760 Eh
Sum of electronic and thermal Free Energies -769.883932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6868 1.8813 3.2883 5.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5582 -97.5734 -104.6495 -3.0149 -14.8510 0.8214

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