GENERAL INFO

Title: 000130999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75395
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: -770.370785751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7172 4.2150 5.1731 8.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2336 -101.9200 -101.7957 14.3646 10.2380 0.3794

JOB |

Energies

Energy Value Units
SCF Done: -770.370749521 Eh
Zero-point correction 0.326034 Eh
Thermal correction to Energy 0.344765 Eh
Thermal correction to Enthalpy 0.345709 Eh
Thermal correction to Gibbs Free Energy 0.278114 Eh
Sum of electronic and zero-point Energies -770.044716 Eh
Sum of electronic and thermal Energies -770.025984 Eh
Sum of electronic and thermal Enthalpies -770.025040 Eh
Sum of electronic and thermal Free Energies -770.092635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6123 4.0668 5.3821 8.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3935 -102.4973 -102.0289 14.4418 11.3306 -0.0361

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