GENERAL INFO

Title: 000131003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75390
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: -770.381735523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3622 4.9746 3.4955 6.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5246 -107.3205 -100.4389 10.3852 5.1554 4.0693

JOB |

Energies

Energy Value Units
SCF Done: -770.381711100 Eh
Zero-point correction 0.326392 Eh
Thermal correction to Energy 0.344924 Eh
Thermal correction to Enthalpy 0.345868 Eh
Thermal correction to Gibbs Free Energy 0.278021 Eh
Sum of electronic and zero-point Energies -770.055319 Eh
Sum of electronic and thermal Energies -770.036787 Eh
Sum of electronic and thermal Enthalpies -770.035843 Eh
Sum of electronic and thermal Free Energies -770.103690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3869 5.0085 3.4438 6.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8630 -106.8263 -100.8533 11.3749 5.4152 3.9096

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