GENERAL INFO

Title: 000267964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164779
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: -696.175075436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7810 0.9211 -0.2932 2.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6371 -98.5806 -100.7800 -9.4825 -1.5787 0.3687

JOB |

Energies

Energy Value Units
SCF Done: -696.175075653 Eh
Zero-point correction 0.324289 Eh
Thermal correction to Energy 0.344443 Eh
Thermal correction to Enthalpy 0.345387 Eh
Thermal correction to Gibbs Free Energy 0.271905 Eh
Sum of electronic and zero-point Energies -695.850786 Eh
Sum of electronic and thermal Energies -695.830632 Eh
Sum of electronic and thermal Enthalpies -695.829688 Eh
Sum of electronic and thermal Free Energies -695.903171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7661 -0.9593 0.3106 2.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2414 -98.8830 -100.8244 9.2117 1.1068 0.2298

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