GENERAL INFO

Title: 000286711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O5
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: -840.652360652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5936 -0.5758 1.6902 2.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2461 -93.7460 -103.6218 -2.0959 1.0315 5.3388

JOB |

Energies

Energy Value Units
SCF Done: -840.652408839 Eh
Zero-point correction 0.238965 Eh
Thermal correction to Energy 0.256788 Eh
Thermal correction to Enthalpy 0.257732 Eh
Thermal correction to Gibbs Free Energy 0.192221 Eh
Sum of electronic and zero-point Energies -840.413444 Eh
Sum of electronic and thermal Energies -840.395621 Eh
Sum of electronic and thermal Enthalpies -840.394677 Eh
Sum of electronic and thermal Free Energies -840.460188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8148 0.4995 -1.4780 2.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3062 -93.7619 -102.7013 5.3847 -4.6608 5.4840

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