GENERAL INFO

Title: 000022016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13922
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: -647.802118125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8429 -1.0767 0.2902 5.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2065 -71.8574 -75.5211 7.6151 -0.8553 0.3283

JOB |

Energies

Energy Value Units
SCF Done: -647.802136147 Eh
Zero-point correction 0.152682 Eh
Thermal correction to Energy 0.164430 Eh
Thermal correction to Enthalpy 0.165374 Eh
Thermal correction to Gibbs Free Energy 0.113988 Eh
Sum of electronic and zero-point Energies -647.649455 Eh
Sum of electronic and thermal Energies -647.637706 Eh
Sum of electronic and thermal Enthalpies -647.636762 Eh
Sum of electronic and thermal Free Energies -647.688149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9058 -0.4962 0.5123 5.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7939 -70.5441 -75.2109 -7.1217 -1.0300 0.7946

Report data Creative Commons License
This HTML file Creative Commons License