GENERAL INFO

Title: 000001811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -757.989110945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2073 1.9179 -1.6268 4.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6089 -95.6477 -92.8664 -7.5295 3.5192 1.4437

JOB |

Energies

Energy Value Units
SCF Done: -757.989122723 Eh
Zero-point correction 0.120976 Eh
Thermal correction to Energy 0.134087 Eh
Thermal correction to Enthalpy 0.135031 Eh
Thermal correction to Gibbs Free Energy 0.078479 Eh
Sum of electronic and zero-point Energies -757.868146 Eh
Sum of electronic and thermal Energies -757.855036 Eh
Sum of electronic and thermal Enthalpies -757.854092 Eh
Sum of electronic and thermal Free Energies -757.910644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5432 -2.2846 -1.1353 4.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3624 -96.1034 -92.9121 10.4470 2.4415 -1.6529

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