GENERAL INFO

Title: 000276312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6O6
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: -720.856869839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4297 -3.4527 -2.1005 4.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3959 -71.9336 -76.9802 -8.0836 2.2236 -5.4440

JOB |

Energies

Energy Value Units
SCF Done: -720.856927597 Eh
Zero-point correction 0.129023 Eh
Thermal correction to Energy 0.140063 Eh
Thermal correction to Enthalpy 0.141007 Eh
Thermal correction to Gibbs Free Energy 0.091392 Eh
Sum of electronic and zero-point Energies -720.727904 Eh
Sum of electronic and thermal Energies -720.716865 Eh
Sum of electronic and thermal Enthalpies -720.715920 Eh
Sum of electronic and thermal Free Energies -720.765535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2071 -1.7498 -2.9809 4.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4055 -73.8081 -80.4442 -10.8836 -0.3645 -3.4654

Report data Creative Commons License
This HTML file Creative Commons License