GENERAL INFO

Title: 000157552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 1 F 6 N 4 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: -2229.04152475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9402 2.9419 0.4889 4.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8329 -194.4530 -188.1994 4.7922 -7.6070 -7.3837

JOB |

Energies

Energy Value Units
SCF Done: -2229.04145000 Eh
Zero-point correction 0.239950 Eh
Thermal correction to Energy 0.268942 Eh
Thermal correction to Enthalpy 0.269886 Eh
Thermal correction to Gibbs Free Energy 0.175705 Eh
Sum of electronic and zero-point Energies -2228.801500 Eh
Sum of electronic and thermal Energies -2228.772508 Eh
Sum of electronic and thermal Enthalpies -2228.771564 Eh
Sum of electronic and thermal Free Energies -2228.865745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3306 2.2550 1.1675 4.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6322 -198.8513 -186.1718 2.6541 -8.7559 -2.9152

Report data Creative Commons License
This HTML file Creative Commons License