GENERAL INFO

Title: 000081264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -760.290822509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6687 0.4570 -1.3622 3.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7313 -71.9875 -75.1442 2.7903 2.1719 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -760.290732332 Eh
Zero-point correction 0.167742 Eh
Thermal correction to Energy 0.182208 Eh
Thermal correction to Enthalpy 0.183152 Eh
Thermal correction to Gibbs Free Energy 0.125153 Eh
Sum of electronic and zero-point Energies -760.122990 Eh
Sum of electronic and thermal Energies -760.108525 Eh
Sum of electronic and thermal Enthalpies -760.107580 Eh
Sum of electronic and thermal Free Energies -760.165579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7574 0.4029 -1.1151 3.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1757 -72.0038 -74.9051 2.7721 0.7586 0.0878

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