GENERAL INFO

Title: 000075948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 F 1 N 1
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: -1305.11140544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0142 0.0021 0.0021 6.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5934 -69.6610 -73.7896 -0.0034 -0.0085 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1305.11140543 Eh
Zero-point correction 0.087562 Eh
Thermal correction to Energy 0.097052 Eh
Thermal correction to Enthalpy 0.097996 Eh
Thermal correction to Gibbs Free Energy 0.052368 Eh
Sum of electronic and zero-point Energies -1305.023843 Eh
Sum of electronic and thermal Energies -1305.014353 Eh
Sum of electronic and thermal Enthalpies -1305.013409 Eh
Sum of electronic and thermal Free Energies -1305.059037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 6.0142 0.0021 6.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6610 -57.5164 -73.7896 0.0002 -0.0006 0.0089

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