GENERAL INFO

Title: 000240334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O8
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: -1103.06063708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9253 0.9921 5.8495 7.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3971 -123.5937 -119.9806 -10.7352 -2.1086 -3.5882

JOB |

Energies

Energy Value Units
SCF Done: -1103.06057403 Eh
Zero-point correction 0.233965 Eh
Thermal correction to Energy 0.253347 Eh
Thermal correction to Enthalpy 0.254291 Eh
Thermal correction to Gibbs Free Energy 0.186859 Eh
Sum of electronic and zero-point Energies -1102.826609 Eh
Sum of electronic and thermal Energies -1102.807227 Eh
Sum of electronic and thermal Enthalpies -1102.806283 Eh
Sum of electronic and thermal Free Energies -1102.873715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7706 -1.8001 5.7579 7.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5586 -120.4795 -120.8391 -4.5698 3.3661 3.6830

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