GENERAL INFO

Title: 000018845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13257
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: -760.292825489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5722 -1.6578 0.3080 1.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1406 -72.5251 -74.4860 -10.1427 11.8364 -1.9914

JOB |

Energies

Energy Value Units
SCF Done: -760.292844195 Eh
Zero-point correction 0.167670 Eh
Thermal correction to Energy 0.182395 Eh
Thermal correction to Enthalpy 0.183339 Eh
Thermal correction to Gibbs Free Energy 0.125345 Eh
Sum of electronic and zero-point Energies -760.125174 Eh
Sum of electronic and thermal Energies -760.110449 Eh
Sum of electronic and thermal Enthalpies -760.109505 Eh
Sum of electronic and thermal Free Energies -760.167499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6109 1.4716 0.7954 1.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4237 -74.0307 -73.6224 -6.1571 -14.5853 1.8754

Report data Creative Commons License
This HTML file Creative Commons License