GENERAL INFO

Title: 000175002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -694.064335138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3571 -0.7622 2.6818 2.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6811 -91.9336 -93.0723 -8.8366 2.7532 2.2689

JOB |

Energies

Energy Value Units
SCF Done: -694.064247910 Eh
Zero-point correction 0.299928 Eh
Thermal correction to Energy 0.315203 Eh
Thermal correction to Enthalpy 0.316148 Eh
Thermal correction to Gibbs Free Energy 0.257724 Eh
Sum of electronic and zero-point Energies -693.764320 Eh
Sum of electronic and thermal Energies -693.749044 Eh
Sum of electronic and thermal Enthalpies -693.748100 Eh
Sum of electronic and thermal Free Energies -693.806524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3627 1.2189 2.5069 2.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6850 -93.8060 -92.0986 -8.8780 -1.2437 -2.1217

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