GENERAL INFO

Title: 000183379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 3
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: -692.822062651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6339 -1.5518 0.3050 2.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3606 -90.9763 -92.3614 17.0431 -18.6133 1.8159

JOB |

Energies

Energy Value Units
SCF Done: -692.822118654 Eh
Zero-point correction 0.273648 Eh
Thermal correction to Energy 0.291346 Eh
Thermal correction to Enthalpy 0.292290 Eh
Thermal correction to Gibbs Free Energy 0.224132 Eh
Sum of electronic and zero-point Energies -692.548471 Eh
Sum of electronic and thermal Energies -692.530773 Eh
Sum of electronic and thermal Enthalpies -692.529829 Eh
Sum of electronic and thermal Free Energies -692.597986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6337 1.4558 -0.6170 2.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5203 -93.2018 -90.2856 24.4169 6.1265 -1.4384

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