GENERAL INFO

Title: 000281629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191805
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: -769.208905903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0002 -0.0028 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9899 -105.8794 -95.3886 5.0157 0.0184 -0.0142

JOB |

Energies

Energy Value Units
SCF Done: -769.208896936 Eh
Zero-point correction 0.298575 Eh
Thermal correction to Energy 0.318200 Eh
Thermal correction to Enthalpy 0.319144 Eh
Thermal correction to Gibbs Free Energy 0.249889 Eh
Sum of electronic and zero-point Energies -768.910322 Eh
Sum of electronic and thermal Energies -768.890697 Eh
Sum of electronic and thermal Enthalpies -768.889753 Eh
Sum of electronic and thermal Free Energies -768.959008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0002 0.0028 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1314 -105.7381 -95.3886 -5.5480 0.0088 -0.0003

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