GENERAL INFO

Title: 000158564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 4
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: -770.373326815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7504 -2.3286 0.9275 3.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3283 -100.4338 -94.5670 5.3036 -4.8983 5.3736

JOB |

Energies

Energy Value Units
SCF Done: -770.373319319 Eh
Zero-point correction 0.329654 Eh
Thermal correction to Energy 0.346508 Eh
Thermal correction to Enthalpy 0.347452 Eh
Thermal correction to Gibbs Free Energy 0.286081 Eh
Sum of electronic and zero-point Energies -770.043666 Eh
Sum of electronic and thermal Energies -770.026812 Eh
Sum of electronic and thermal Enthalpies -770.025868 Eh
Sum of electronic and thermal Free Energies -770.087238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7446 2.3097 -0.9839 3.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2284 -100.1776 -94.8340 -5.1378 4.9930 5.4861

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