GENERAL INFO

Title: 000122306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -759.120764404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3361 0.5512 -2.0129 3.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8076 -78.7739 -79.0950 -7.3646 5.5487 3.7943

JOB |

Energies

Energy Value Units
SCF Done: -759.120777272 Eh
Zero-point correction 0.148359 Eh
Thermal correction to Energy 0.161063 Eh
Thermal correction to Enthalpy 0.162007 Eh
Thermal correction to Gibbs Free Energy 0.108151 Eh
Sum of electronic and zero-point Energies -758.972418 Eh
Sum of electronic and thermal Energies -758.959715 Eh
Sum of electronic and thermal Enthalpies -758.958771 Eh
Sum of electronic and thermal Free Energies -759.012626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4651 -0.6472 1.8217 3.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2897 -78.8024 -77.6495 8.9461 -5.2345 3.1749

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