GENERAL INFO

Title: 000226761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.604653754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3785 -0.4246 0.0028 2.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0366 -103.4996 -94.3670 7.2715 -0.0312 0.0665

JOB |

Energies

Energy Value Units
SCF Done: -765.604653852 Eh
Zero-point correction 0.235719 Eh
Thermal correction to Energy 0.251524 Eh
Thermal correction to Enthalpy 0.252468 Eh
Thermal correction to Gibbs Free Energy 0.190807 Eh
Sum of electronic and zero-point Energies -765.368935 Eh
Sum of electronic and thermal Energies -765.353130 Eh
Sum of electronic and thermal Enthalpies -765.352186 Eh
Sum of electronic and thermal Free Energies -765.413847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3768 -0.4342 0.0004 2.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5175 -103.5566 -94.3666 7.0333 0.0100 0.0180

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