GENERAL INFO

Title: 000223090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132112
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: -1305.11727589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3193 2.6148 0.0030 4.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9022 -62.1892 -73.7667 4.7282 0.0151 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -1305.11728244 Eh
Zero-point correction 0.087760 Eh
Thermal correction to Energy 0.097120 Eh
Thermal correction to Enthalpy 0.098064 Eh
Thermal correction to Gibbs Free Energy 0.052716 Eh
Sum of electronic and zero-point Energies -1305.029522 Eh
Sum of electronic and thermal Energies -1305.020163 Eh
Sum of electronic and thermal Enthalpies -1305.019219 Eh
Sum of electronic and thermal Free Energies -1305.064567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6907 3.2584 0.0017 4.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3860 -60.7603 -73.7669 2.0617 0.0168 -0.0144

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