GENERAL INFO

Title: 000000145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5274
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: -759.123666331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9454 -0.4774 -0.3095 2.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6236 -78.5936 -79.8470 -2.6828 -14.4355 0.7971

JOB |

Energies

Energy Value Units
SCF Done: -759.123678129 Eh
Zero-point correction 0.146254 Eh
Thermal correction to Energy 0.160128 Eh
Thermal correction to Enthalpy 0.161072 Eh
Thermal correction to Gibbs Free Energy 0.103433 Eh
Sum of electronic and zero-point Energies -758.977424 Eh
Sum of electronic and thermal Energies -758.963550 Eh
Sum of electronic and thermal Enthalpies -758.962606 Eh
Sum of electronic and thermal Free Energies -759.020245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9722 0.3573 -0.3025 2.0270

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3019 -80.6786 -79.3018 13.3769 3.2461 -1.0880

Report data Creative Commons License
This HTML file Creative Commons License