GENERAL INFO

Title: 000116423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -767.967300412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8315 -3.0507 -0.4994 5.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8803 -96.6998 -96.6285 -5.3771 0.7578 -1.8882

JOB |

Energies

Energy Value Units
SCF Done: -767.967227575 Eh
Zero-point correction 0.281616 Eh
Thermal correction to Energy 0.298100 Eh
Thermal correction to Enthalpy 0.299044 Eh
Thermal correction to Gibbs Free Energy 0.236885 Eh
Sum of electronic and zero-point Energies -767.685611 Eh
Sum of electronic and thermal Energies -767.669128 Eh
Sum of electronic and thermal Enthalpies -767.668184 Eh
Sum of electronic and thermal Free Energies -767.730343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6584 -3.2966 0.5794 5.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7096 -97.2902 -96.4815 5.1716 0.2721 2.3154

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