GENERAL INFO

Title: 000192686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 7
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: -1065.95620680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5260 1.1789 -1.0069 6.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5915 -117.7606 -121.4394 -10.6682 8.9818 3.1063

JOB |

Energies

Energy Value Units
SCF Done: -1065.95621680 Eh
Zero-point correction 0.240440 Eh
Thermal correction to Energy 0.258459 Eh
Thermal correction to Enthalpy 0.259403 Eh
Thermal correction to Gibbs Free Energy 0.196523 Eh
Sum of electronic and zero-point Energies -1065.715777 Eh
Sum of electronic and thermal Energies -1065.697758 Eh
Sum of electronic and thermal Enthalpies -1065.696814 Eh
Sum of electronic and thermal Free Energies -1065.759694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5268 1.2437 0.9192 6.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8567 -118.0300 -121.0620 10.7997 8.6378 -3.0995

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