GENERAL INFO

Title: 000087211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -839.361582635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5527 -0.2367 0.9241 3.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7321 -117.5788 -104.4025 10.3760 0.8187 -2.7240

JOB |

Energies

Energy Value Units
SCF Done: -839.361586829 Eh
Zero-point correction 0.205354 Eh
Thermal correction to Energy 0.219398 Eh
Thermal correction to Enthalpy 0.220342 Eh
Thermal correction to Gibbs Free Energy 0.164718 Eh
Sum of electronic and zero-point Energies -839.156233 Eh
Sum of electronic and thermal Energies -839.142189 Eh
Sum of electronic and thermal Enthalpies -839.141244 Eh
Sum of electronic and thermal Free Energies -839.196868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5675 0.2412 0.8638 3.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2799 -117.5537 -104.4097 10.3763 -1.1937 2.6622

Report data Creative Commons License
This HTML file Creative Commons License