GENERAL INFO

Title: 000249737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153108
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: -944.886521835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7759 2.0083 0.1359 5.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0159 -61.5445 -65.8664 0.1781 0.6097 -0.8259

JOB |

Energies

Energy Value Units
SCF Done: -944.886473043 Eh
Zero-point correction 0.088613 Eh
Thermal correction to Energy 0.097144 Eh
Thermal correction to Enthalpy 0.098088 Eh
Thermal correction to Gibbs Free Energy 0.053663 Eh
Sum of electronic and zero-point Energies -944.797860 Eh
Sum of electronic and thermal Energies -944.789329 Eh
Sum of electronic and thermal Enthalpies -944.788385 Eh
Sum of electronic and thermal Free Energies -944.832810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8236 1.4029 -1.2755 5.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4335 -61.3608 -66.1925 0.4966 -0.0271 -0.7964

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