GENERAL INFO

Title: 000000374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -795.981231928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6379 -0.3431 2.4105 2.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1316 -82.4653 -82.4777 7.1843 -2.5618 -0.7640

JOB |

Energies

Energy Value Units
SCF Done: -795.981212020 Eh
Zero-point correction 0.128597 Eh
Thermal correction to Energy 0.142959 Eh
Thermal correction to Enthalpy 0.143903 Eh
Thermal correction to Gibbs Free Energy 0.083747 Eh
Sum of electronic and zero-point Energies -795.852615 Eh
Sum of electronic and thermal Energies -795.838253 Eh
Sum of electronic and thermal Enthalpies -795.837309 Eh
Sum of electronic and thermal Free Energies -795.897465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6108 0.1936 2.4339 2.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4767 -83.3570 -82.4211 5.5217 3.1629 0.6999

Report data Creative Commons License
This HTML file Creative Commons License