GENERAL INFO

Title: 000180608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 6
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: -952.724545365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3828 0.9264 0.8726 3.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7860 -107.2083 -109.4101 9.4790 1.2796 -12.5790

JOB |

Energies

Energy Value Units
SCF Done: -952.724543228 Eh
Zero-point correction 0.226206 Eh
Thermal correction to Energy 0.244403 Eh
Thermal correction to Enthalpy 0.245347 Eh
Thermal correction to Gibbs Free Energy 0.180114 Eh
Sum of electronic and zero-point Energies -952.498337 Eh
Sum of electronic and thermal Energies -952.480140 Eh
Sum of electronic and thermal Enthalpies -952.479196 Eh
Sum of electronic and thermal Free Energies -952.544429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3242 -1.1336 0.8541 3.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5983 -104.7331 -110.6831 8.9310 -2.6420 12.4622

Report data Creative Commons License
This HTML file Creative Commons License