GENERAL INFO

Title: 000284596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O4
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: -768.036361406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7235 4.0564 1.6907 4.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1241 -98.8717 -99.9088 2.1385 3.4696 -4.6566

JOB |

Energies

Energy Value Units
SCF Done: -768.036362641 Eh
Zero-point correction 0.282188 Eh
Thermal correction to Energy 0.298303 Eh
Thermal correction to Enthalpy 0.299247 Eh
Thermal correction to Gibbs Free Energy 0.239258 Eh
Sum of electronic and zero-point Energies -767.754174 Eh
Sum of electronic and thermal Energies -767.738060 Eh
Sum of electronic and thermal Enthalpies -767.737115 Eh
Sum of electronic and thermal Free Energies -767.797105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8958 4.0594 1.4856 4.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7651 -99.6779 -99.8308 1.6919 2.8099 -5.0783

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