GENERAL INFO

Title: 000291118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O4
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: -769.205562910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2800 -1.7732 -0.2484 2.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5115 -99.0620 -103.7792 -8.3785 -2.1504 1.6531

JOB |

Energies

Energy Value Units
SCF Done: -769.205525814 Eh
Zero-point correction 0.303586 Eh
Thermal correction to Energy 0.320369 Eh
Thermal correction to Enthalpy 0.321313 Eh
Thermal correction to Gibbs Free Energy 0.258586 Eh
Sum of electronic and zero-point Energies -768.901940 Eh
Sum of electronic and thermal Energies -768.885157 Eh
Sum of electronic and thermal Enthalpies -768.884213 Eh
Sum of electronic and thermal Free Energies -768.946940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2845 1.7732 -0.2034 2.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8247 -98.3133 -104.2753 8.6523 0.2126 0.4443

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