GENERAL INFO

Title: 000067442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -769.062029480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0006 -0.6216 0.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3132 -94.0733 -101.6999 0.6054 0.0009 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -769.062029979 Eh
Zero-point correction 0.306622 Eh
Thermal correction to Energy 0.321440 Eh
Thermal correction to Enthalpy 0.322385 Eh
Thermal correction to Gibbs Free Energy 0.265406 Eh
Sum of electronic and zero-point Energies -768.755408 Eh
Sum of electronic and thermal Energies -768.740590 Eh
Sum of electronic and thermal Enthalpies -768.739645 Eh
Sum of electronic and thermal Free Energies -768.796624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0005 -0.6216 0.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3138 -94.0727 -101.7074 0.6118 0.0006 0.0022

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