GENERAL INFO

Title: 000190833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114040
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: -769.158914924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6606 -1.3343 2.3348 2.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0858 -88.2696 -99.5775 13.4615 -6.2342 0.3616

JOB |

Energies

Energy Value Units
SCF Done: -769.158945778 Eh
Zero-point correction 0.301431 Eh
Thermal correction to Energy 0.320599 Eh
Thermal correction to Enthalpy 0.321544 Eh
Thermal correction to Gibbs Free Energy 0.250568 Eh
Sum of electronic and zero-point Energies -768.857515 Eh
Sum of electronic and thermal Energies -768.838346 Eh
Sum of electronic and thermal Enthalpies -768.837402 Eh
Sum of electronic and thermal Free Energies -768.908378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6486 -1.2169 2.4011 2.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7627 -88.2836 -99.5629 13.0854 -6.6737 -0.2164

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