GENERAL INFO

Title: 000190634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114225
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: -694.044955030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3491 -2.9511 -2.9951 7.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1956 -92.8641 -89.3036 0.4191 1.3853 -5.3705

JOB |

Energies

Energy Value Units
SCF Done: -694.044962157 Eh
Zero-point correction 0.298051 Eh
Thermal correction to Energy 0.315821 Eh
Thermal correction to Enthalpy 0.316765 Eh
Thermal correction to Gibbs Free Energy 0.248827 Eh
Sum of electronic and zero-point Energies -693.746911 Eh
Sum of electronic and thermal Energies -693.729142 Eh
Sum of electronic and thermal Enthalpies -693.728197 Eh
Sum of electronic and thermal Free Energies -693.796135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3531 2.8874 3.0483 7.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6705 -92.5671 -89.7396 -1.3387 -1.6939 -5.5651

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