GENERAL INFO

Title: 000055939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 1 F 4 N 2
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: -1274.62173338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8086 4.1752 -0.0016 4.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1619 -89.2372 -92.3336 4.6125 -0.0060 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1274.62176535 Eh
Zero-point correction 0.100961 Eh
Thermal correction to Energy 0.112409 Eh
Thermal correction to Enthalpy 0.113353 Eh
Thermal correction to Gibbs Free Energy 0.062695 Eh
Sum of electronic and zero-point Energies -1274.520804 Eh
Sum of electronic and thermal Energies -1274.509356 Eh
Sum of electronic and thermal Enthalpies -1274.508412 Eh
Sum of electronic and thermal Free Energies -1274.559071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0804 -4.0468 0.0001 4.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6731 -89.4999 -92.3336 -4.9914 0.0013 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License