GENERAL INFO

Title: 000157551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 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: -2189.78525879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5585 -0.2471 -1.6157 1.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8303 -193.5462 -175.1679 -11.7946 7.9770 -3.5560

JOB |

Energies

Energy Value Units
SCF Done: -2189.78519353 Eh
Zero-point correction 0.211775 Eh
Thermal correction to Energy 0.238448 Eh
Thermal correction to Enthalpy 0.239392 Eh
Thermal correction to Gibbs Free Energy 0.152525 Eh
Sum of electronic and zero-point Energies -2189.573418 Eh
Sum of electronic and thermal Energies -2189.546745 Eh
Sum of electronic and thermal Enthalpies -2189.545801 Eh
Sum of electronic and thermal Free Energies -2189.632669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5038 -0.5213 -1.5682 1.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3078 -183.5239 -182.4520 -13.6952 -1.4122 8.9937

Report data Creative Commons License
This HTML file Creative Commons License