GENERAL INFO

Title: 000105727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 4
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: -649.061983803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1046 1.1728 -0.0891 3.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5331 -81.0977 -73.3383 8.0198 -2.4631 -0.5123

JOB |

Energies

Energy Value Units
SCF Done: -649.061960509 Eh
Zero-point correction 0.175253 Eh
Thermal correction to Energy 0.187743 Eh
Thermal correction to Enthalpy 0.188687 Eh
Thermal correction to Gibbs Free Energy 0.135750 Eh
Sum of electronic and zero-point Energies -648.886708 Eh
Sum of electronic and thermal Energies -648.874218 Eh
Sum of electronic and thermal Enthalpies -648.873274 Eh
Sum of electronic and thermal Free Energies -648.926210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0312 -1.3022 -0.3743 3.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3658 -78.9761 -74.3048 -9.5115 -0.7287 -2.2823

Report data Creative Commons License
This HTML file Creative Commons License