GENERAL INFO

Title: 000000355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -608.605651631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4270 3.1811 -1.6137 4.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8012 -67.7658 -70.8463 0.2365 1.9303 -4.0820

JOB |

Energies

Energy Value Units
SCF Done: -608.605655673 Eh
Zero-point correction 0.124682 Eh
Thermal correction to Energy 0.135203 Eh
Thermal correction to Enthalpy 0.136147 Eh
Thermal correction to Gibbs Free Energy 0.087363 Eh
Sum of electronic and zero-point Energies -608.480974 Eh
Sum of electronic and thermal Energies -608.470452 Eh
Sum of electronic and thermal Enthalpies -608.469508 Eh
Sum of electronic and thermal Free Energies -608.518292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4302 -3.3845 1.1188 4.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7025 -66.8716 -71.5921 -0.2976 -2.2102 -3.6913

Report data Creative Commons License
This HTML file Creative Commons License