GENERAL INFO

Title: 000060562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45481
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: -769.110723989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5663 0.0618 0.8997 1.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1201 -89.7168 -97.7534 -1.9443 14.6444 4.8539

JOB |

Energies

Energy Value Units
SCF Done: -769.110718232 Eh
Zero-point correction 0.299469 Eh
Thermal correction to Energy 0.319443 Eh
Thermal correction to Enthalpy 0.320387 Eh
Thermal correction to Gibbs Free Energy 0.244596 Eh
Sum of electronic and zero-point Energies -768.811250 Eh
Sum of electronic and thermal Energies -768.791275 Eh
Sum of electronic and thermal Enthalpies -768.790331 Eh
Sum of electronic and thermal Free Energies -768.866122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5717 -0.0086 -0.8983 1.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3826 -90.3229 -96.9211 2.7389 -14.4261 5.2171

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