GENERAL INFO

Title: 000223089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4ClF2N
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: -944.893168691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3567 -2.6188 0.0061 5.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3678 -60.0490 -65.7186 -3.1081 0.0102 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -944.893164137 Eh
Zero-point correction 0.089063 Eh
Thermal correction to Energy 0.098134 Eh
Thermal correction to Enthalpy 0.099078 Eh
Thermal correction to Gibbs Free Energy 0.054882 Eh
Sum of electronic and zero-point Energies -944.804101 Eh
Sum of electronic and thermal Energies -944.795031 Eh
Sum of electronic and thermal Enthalpies -944.794086 Eh
Sum of electronic and thermal Free Energies -944.838282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9383 1.2054 0.0030 5.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5711 -61.0188 -65.7189 -2.7632 -0.0054 -0.0093

Report data Creative Commons License
This HTML file Creative Commons License