GENERAL INFO

Title: 000275089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O4
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: -685.930420408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9640 3.1961 -1.4450 6.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2942 -73.1716 -81.5017 -10.8228 2.4775 4.5147

JOB |

Energies

Energy Value Units
SCF Done: -685.930441078 Eh
Zero-point correction 0.160432 Eh
Thermal correction to Energy 0.171858 Eh
Thermal correction to Enthalpy 0.172802 Eh
Thermal correction to Gibbs Free Energy 0.122319 Eh
Sum of electronic and zero-point Energies -685.770009 Eh
Sum of electronic and thermal Energies -685.758583 Eh
Sum of electronic and thermal Enthalpies -685.757639 Eh
Sum of electronic and thermal Free Energies -685.808122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7119 3.5318 1.5059 6.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3190 -74.9152 -81.6847 11.5421 2.3215 -4.8416

Report data Creative Commons License
This HTML file Creative Commons License