GENERAL INFO

Title: 000072281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1068.09351036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2829 -4.0894 -1.2914 5.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9272 -142.2866 -120.1596 -4.6752 -2.8824 3.2497

JOB |

Energies

Energy Value Units
SCF Done: -1068.09351030 Eh
Zero-point correction 0.267229 Eh
Thermal correction to Energy 0.287357 Eh
Thermal correction to Enthalpy 0.288301 Eh
Thermal correction to Gibbs Free Energy 0.216406 Eh
Sum of electronic and zero-point Energies -1067.826281 Eh
Sum of electronic and thermal Energies -1067.806153 Eh
Sum of electronic and thermal Enthalpies -1067.805209 Eh
Sum of electronic and thermal Free Energies -1067.877105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1718 4.3711 -0.0863 5.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0496 -138.2679 -124.1851 6.6829 0.5958 9.1755

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