GENERAL INFO

Title: 000113943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87347
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: -767.961101522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2240 -1.2424 2.4367 5.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3822 -87.5337 -93.8112 1.7356 15.3599 1.4025

JOB |

Energies

Energy Value Units
SCF Done: -767.961079661 Eh
Zero-point correction 0.281895 Eh
Thermal correction to Energy 0.299076 Eh
Thermal correction to Enthalpy 0.300020 Eh
Thermal correction to Gibbs Free Energy 0.234190 Eh
Sum of electronic and zero-point Energies -767.679185 Eh
Sum of electronic and thermal Energies -767.662004 Eh
Sum of electronic and thermal Enthalpies -767.661060 Eh
Sum of electronic and thermal Free Energies -767.726890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1932 1.0699 2.5691 5.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1143 -87.4211 -94.0860 2.9708 -14.6180 -0.8978

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