GENERAL INFO

Title: 000223091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl2FN
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: -1305.11719972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4976 2.1201 -0.0016 4.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2785 -63.6409 -73.7543 -7.3465 0.0070 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1305.11719101 Eh
Zero-point correction 0.087717 Eh
Thermal correction to Energy 0.097098 Eh
Thermal correction to Enthalpy 0.098042 Eh
Thermal correction to Gibbs Free Energy 0.052666 Eh
Sum of electronic and zero-point Energies -1305.029474 Eh
Sum of electronic and thermal Energies -1305.020093 Eh
Sum of electronic and thermal Enthalpies -1305.019149 Eh
Sum of electronic and thermal Free Energies -1305.064525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5352 2.0569 0.0004 4.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5547 -63.9799 -73.7543 8.4045 0.0024 -0.0043

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