GENERAL INFO

Title: 000263361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O6
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: -760.106779537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.5726 0.0005 0.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4564 -70.6344 -98.6079 0.0004 14.6813 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -760.106781770 Eh
Zero-point correction 0.155072 Eh
Thermal correction to Energy 0.168323 Eh
Thermal correction to Enthalpy 0.169267 Eh
Thermal correction to Gibbs Free Energy 0.113851 Eh
Sum of electronic and zero-point Energies -759.951710 Eh
Sum of electronic and thermal Energies -759.938458 Eh
Sum of electronic and thermal Enthalpies -759.937514 Eh
Sum of electronic and thermal Free Energies -759.992931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0005 -0.5728 0.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7346 -100.3299 -70.6590 -13.0104 0.0007 0.0074

Report data Creative Commons License
This HTML file Creative Commons License