GENERAL INFO

Title: 000250125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -694.998162562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9022 1.4043 0.4792 1.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9591 -99.7611 -96.6793 2.0220 -1.6863 -2.5244

JOB |

Energies

Energy Value Units
SCF Done: -694.998068629 Eh
Zero-point correction 0.311608 Eh
Thermal correction to Energy 0.325904 Eh
Thermal correction to Enthalpy 0.326848 Eh
Thermal correction to Gibbs Free Energy 0.268644 Eh
Sum of electronic and zero-point Energies -694.686461 Eh
Sum of electronic and thermal Energies -694.672165 Eh
Sum of electronic and thermal Enthalpies -694.671220 Eh
Sum of electronic and thermal Free Energies -694.729424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9612 1.2225 -0.7727 1.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0100 -100.3683 -96.3368 1.1283 -2.5403 1.7896

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