GENERAL INFO

Title: 000103565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 5
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: -839.546933558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0147 -0.5031 1.5619 1.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1167 -91.4843 -102.9238 12.9531 13.0727 1.7636

JOB |

Energies

Energy Value Units
SCF Done: -839.546925798 Eh
Zero-point correction 0.216889 Eh
Thermal correction to Energy 0.234229 Eh
Thermal correction to Enthalpy 0.235173 Eh
Thermal correction to Gibbs Free Energy 0.169469 Eh
Sum of electronic and zero-point Energies -839.330037 Eh
Sum of electronic and thermal Energies -839.312697 Eh
Sum of electronic and thermal Enthalpies -839.311752 Eh
Sum of electronic and thermal Free Energies -839.377457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1171 -0.0499 1.5727 1.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1297 -93.8148 -103.4157 15.2909 -5.1627 3.9339

Report data Creative Commons License
This HTML file Creative Commons License