GENERAL INFO

Title: 000073289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 9
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: -1215.08265476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9007 -0.7720 -4.3235 6.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8749 -130.1964 -126.2781 19.9177 6.2051 0.4008

JOB |

Energies

Energy Value Units
SCF Done: -1215.08265109 Eh
Zero-point correction 0.222677 Eh
Thermal correction to Energy 0.243937 Eh
Thermal correction to Enthalpy 0.244881 Eh
Thermal correction to Gibbs Free Energy 0.171638 Eh
Sum of electronic and zero-point Energies -1214.859974 Eh
Sum of electronic and thermal Energies -1214.838715 Eh
Sum of electronic and thermal Enthalpies -1214.837770 Eh
Sum of electronic and thermal Free Energies -1214.911013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9326 -4.2042 1.1409 6.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5934 -126.0690 -130.6634 4.9748 -19.9825 -0.8681

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