GENERAL INFO

Title: 000086799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 3
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: -695.247659054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9885 -1.2336 -0.8233 1.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6125 -96.7783 -94.2379 0.9202 -6.3802 6.9686

JOB |

Energies

Energy Value Units
SCF Done: -695.247737525 Eh
Zero-point correction 0.322262 Eh
Thermal correction to Energy 0.340006 Eh
Thermal correction to Enthalpy 0.340950 Eh
Thermal correction to Gibbs Free Energy 0.273106 Eh
Sum of electronic and zero-point Energies -694.925476 Eh
Sum of electronic and thermal Energies -694.907731 Eh
Sum of electronic and thermal Enthalpies -694.906787 Eh
Sum of electronic and thermal Free Energies -694.974631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1125 1.1620 -0.7672 1.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6238 -96.0885 -95.0264 0.2504 5.7211 -7.6987

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