GENERAL INFO

Title: 000159258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1027.70726705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3866 1.0642 1.3357 5.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6787 -118.0558 -123.7666 -11.7870 -9.9004 -0.2710

JOB |

Energies

Energy Value Units
SCF Done: -1027.70731879 Eh
Zero-point correction 0.218859 Eh
Thermal correction to Energy 0.235823 Eh
Thermal correction to Enthalpy 0.236767 Eh
Thermal correction to Gibbs Free Energy 0.174710 Eh
Sum of electronic and zero-point Energies -1027.488460 Eh
Sum of electronic and thermal Energies -1027.471496 Eh
Sum of electronic and thermal Enthalpies -1027.470551 Eh
Sum of electronic and thermal Free Energies -1027.532608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4263 0.9502 -1.2586 5.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1740 -117.0709 -123.6449 12.2962 -8.9570 0.2082

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