GENERAL INFO

Title: 000020392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -647.871868652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9890 -0.5447 2.0081 2.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9363 -64.4188 -80.9413 -4.1000 7.1436 0.1826

JOB |

Energies

Energy Value Units
SCF Done: -647.871866068 Eh
Zero-point correction 0.152885 Eh
Thermal correction to Energy 0.165050 Eh
Thermal correction to Enthalpy 0.165994 Eh
Thermal correction to Gibbs Free Energy 0.113320 Eh
Sum of electronic and zero-point Energies -647.718981 Eh
Sum of electronic and thermal Energies -647.706816 Eh
Sum of electronic and thermal Enthalpies -647.705872 Eh
Sum of electronic and thermal Free Energies -647.758546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9079 0.9243 -1.9469 2.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7755 -65.2287 -81.0712 4.7433 -5.8172 3.0073

Report data Creative Commons License
This HTML file Creative Commons License