GENERAL INFO

Title: 000230199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O2
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: -658.123200361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2240 -1.5028 -0.1422 2.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4339 -91.4917 -95.4328 -0.0619 0.0992 1.2754

JOB |

Energies

Energy Value Units
SCF Done: -658.123178695 Eh
Zero-point correction 0.324994 Eh
Thermal correction to Energy 0.340564 Eh
Thermal correction to Enthalpy 0.341508 Eh
Thermal correction to Gibbs Free Energy 0.283233 Eh
Sum of electronic and zero-point Energies -657.798185 Eh
Sum of electronic and thermal Energies -657.782615 Eh
Sum of electronic and thermal Enthalpies -657.781671 Eh
Sum of electronic and thermal Free Energies -657.839946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2088 1.5165 0.2109 2.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7825 -91.6608 -95.3349 -0.0419 -0.0408 1.4152

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