GENERAL INFO

Title: 000028371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -798.419737800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7339 -0.2646 2.5585 3.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5326 -88.6732 -81.2224 7.3974 -2.5790 7.8960

JOB |

Energies

Energy Value Units
SCF Done: -798.419749826 Eh
Zero-point correction 0.174477 Eh
Thermal correction to Energy 0.189591 Eh
Thermal correction to Enthalpy 0.190535 Eh
Thermal correction to Gibbs Free Energy 0.129757 Eh
Sum of electronic and zero-point Energies -798.245272 Eh
Sum of electronic and thermal Energies -798.230159 Eh
Sum of electronic and thermal Enthalpies -798.229215 Eh
Sum of electronic and thermal Free Energies -798.289993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8193 -0.0100 2.5125 3.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1503 -87.2888 -82.7806 6.5832 -2.6759 8.7704

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