GENERAL INFO

Title: 000044052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 Cl 1 F 6 N 3 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: -2059.37418290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7832 3.1271 2.3047 5.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8241 -182.9695 -170.7321 -15.4648 -3.9722 7.2348

JOB |

Energies

Energy Value Units
SCF Done: -2059.37418911 Eh
Zero-point correction 0.193143 Eh
Thermal correction to Energy 0.218108 Eh
Thermal correction to Enthalpy 0.219052 Eh
Thermal correction to Gibbs Free Energy 0.133722 Eh
Sum of electronic and zero-point Energies -2059.181046 Eh
Sum of electronic and thermal Energies -2059.156081 Eh
Sum of electronic and thermal Enthalpies -2059.155137 Eh
Sum of electronic and thermal Free Energies -2059.240467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6452 -3.5337 -1.9047 5.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5727 -180.8620 -172.8147 14.9394 1.4757 8.0721

Report data Creative Commons License
This HTML file Creative Commons License