GENERAL INFO

Title: 000012126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 3
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: -573.917395947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3771 -2.8607 0.0870 3.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4240 -72.5564 -72.5362 0.3536 0.9824 -0.1833

JOB |

Energies

Energy Value Units
SCF Done: -573.917390402 Eh
Zero-point correction 0.171622 Eh
Thermal correction to Energy 0.183034 Eh
Thermal correction to Enthalpy 0.183978 Eh
Thermal correction to Gibbs Free Energy 0.133623 Eh
Sum of electronic and zero-point Energies -573.745769 Eh
Sum of electronic and thermal Energies -573.734356 Eh
Sum of electronic and thermal Enthalpies -573.733412 Eh
Sum of electronic and thermal Free Energies -573.783767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3056 2.9198 0.0071 3.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6517 -72.3621 -72.5800 -0.0922 0.0299 -0.0229

Report data Creative Commons License
This HTML file Creative Commons License