GENERAL INFO

Title: 000016860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 1 F 3 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: -1175.46518483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9399 5.2928 -0.0028 6.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6017 -81.1607 -88.8896 -1.4704 0.0000 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1175.46517726 Eh
Zero-point correction 0.109389 Eh
Thermal correction to Energy 0.119859 Eh
Thermal correction to Enthalpy 0.120803 Eh
Thermal correction to Gibbs Free Energy 0.072441 Eh
Sum of electronic and zero-point Energies -1175.355788 Eh
Sum of electronic and thermal Energies -1175.345318 Eh
Sum of electronic and thermal Enthalpies -1175.344374 Eh
Sum of electronic and thermal Free Energies -1175.392736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1304 5.6672 0.0001 6.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2851 -78.3645 -88.8899 0.9234 -0.0025 0.0004

Report data Creative Commons License
This HTML file Creative Commons License