GENERAL INFO

Title: 000285096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O
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: -621.044175169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3647 1.0884 0.7509 1.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5292 -90.8697 -89.1326 1.9780 1.3542 -2.9474

JOB |

Energies

Energy Value Units
SCF Done: -621.044209374 Eh
Zero-point correction 0.324871 Eh
Thermal correction to Energy 0.341060 Eh
Thermal correction to Enthalpy 0.342004 Eh
Thermal correction to Gibbs Free Energy 0.278697 Eh
Sum of electronic and zero-point Energies -620.719338 Eh
Sum of electronic and thermal Energies -620.703149 Eh
Sum of electronic and thermal Enthalpies -620.702205 Eh
Sum of electronic and thermal Free Energies -620.765513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3615 1.1586 -0.6392 1.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7709 -91.4599 -88.5799 -1.7356 0.9568 2.7363

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