GENERAL INFO

Title: 000183408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 6
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: -1104.98495307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6126 7.7521 0.9589 8.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6509 -149.9843 -134.6244 -1.6764 1.4448 -1.2135

JOB |

Energies

Energy Value Units
SCF Done: -1104.98495125 Eh
Zero-point correction 0.252918 Eh
Thermal correction to Energy 0.272116 Eh
Thermal correction to Enthalpy 0.273060 Eh
Thermal correction to Gibbs Free Energy 0.206228 Eh
Sum of electronic and zero-point Energies -1104.732033 Eh
Sum of electronic and thermal Energies -1104.712836 Eh
Sum of electronic and thermal Enthalpies -1104.711891 Eh
Sum of electronic and thermal Free Energies -1104.778724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5212 -7.8526 0.0037 8.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9495 -149.4543 -134.6020 1.0749 -0.0090 -0.0189

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