GENERAL INFO

Title: 000012483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -765.638686131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0017 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1796 -100.7869 -94.2036 15.6872 -0.0005 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -765.638683589 Eh
Zero-point correction 0.236752 Eh
Thermal correction to Energy 0.253214 Eh
Thermal correction to Enthalpy 0.254158 Eh
Thermal correction to Gibbs Free Energy 0.190828 Eh
Sum of electronic and zero-point Energies -765.401931 Eh
Sum of electronic and thermal Energies -765.385470 Eh
Sum of electronic and thermal Enthalpies -765.384525 Eh
Sum of electronic and thermal Free Energies -765.447855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0017 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4921 -101.4747 -94.2037 14.8697 -0.0005 0.0008

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