GENERAL INFO

Title: 000078997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51773
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: -759.117846967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5774 -1.7149 -0.4286 1.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0724 -71.7485 -76.8613 11.7356 -3.3274 -2.9776

JOB |

Energies

Energy Value Units
SCF Done: -759.117859143 Eh
Zero-point correction 0.148066 Eh
Thermal correction to Energy 0.161051 Eh
Thermal correction to Enthalpy 0.161995 Eh
Thermal correction to Gibbs Free Energy 0.107918 Eh
Sum of electronic and zero-point Energies -758.969793 Eh
Sum of electronic and thermal Energies -758.956808 Eh
Sum of electronic and thermal Enthalpies -758.955864 Eh
Sum of electronic and thermal Free Energies -759.009942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9479 1.5460 0.4112 1.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7425 -77.2246 -76.7524 -12.3337 3.9811 -2.3932

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