GENERAL INFO

Title: 000297377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O5
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: -839.573543536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1553 -4.5993 -0.2453 4.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3805 -97.9855 -102.9113 -5.1643 -4.7497 -2.3891

JOB |

Energies

Energy Value Units
SCF Done: -839.573572023 Eh
Zero-point correction 0.218493 Eh
Thermal correction to Energy 0.234565 Eh
Thermal correction to Enthalpy 0.235509 Eh
Thermal correction to Gibbs Free Energy 0.172982 Eh
Sum of electronic and zero-point Energies -839.355079 Eh
Sum of electronic and thermal Energies -839.339007 Eh
Sum of electronic and thermal Enthalpies -839.338063 Eh
Sum of electronic and thermal Free Energies -839.400590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2094 -4.4597 -1.1420 4.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0791 -97.8568 -104.0998 -3.4240 -5.0168 -1.7388

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