GENERAL INFO

Title: 000157671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1028.85642302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6600 -3.0692 -0.3919 3.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0748 -135.2864 -118.9467 -0.2202 14.4804 11.8405

JOB |

Energies

Energy Value Units
SCF Done: -1028.85647272 Eh
Zero-point correction 0.239761 Eh
Thermal correction to Energy 0.258075 Eh
Thermal correction to Enthalpy 0.259019 Eh
Thermal correction to Gibbs Free Energy 0.193134 Eh
Sum of electronic and zero-point Energies -1028.616712 Eh
Sum of electronic and thermal Energies -1028.598398 Eh
Sum of electronic and thermal Enthalpies -1028.597454 Eh
Sum of electronic and thermal Free Energies -1028.663338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6034 -2.5571 -1.7946 3.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9184 -141.2444 -113.1443 -7.5136 12.1768 0.1104

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