GENERAL INFO

Title: 000030232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 5
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: -840.769943493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6584 -0.0761 -0.1856 0.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4630 -86.4882 -106.5846 2.8137 -2.5466 -3.8799

JOB |

Energies

Energy Value Units
SCF Done: -840.769885861 Eh
Zero-point correction 0.240387 Eh
Thermal correction to Energy 0.256769 Eh
Thermal correction to Enthalpy 0.257713 Eh
Thermal correction to Gibbs Free Energy 0.194545 Eh
Sum of electronic and zero-point Energies -840.529498 Eh
Sum of electronic and thermal Energies -840.513117 Eh
Sum of electronic and thermal Enthalpies -840.512173 Eh
Sum of electronic and thermal Free Energies -840.575341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6606 -0.0180 0.1918 0.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0065 -85.9493 -107.3021 -2.9725 -2.1933 -0.5761

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