GENERAL INFO

Title: 000183700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 F 2 N 2
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: -1078.63552091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0551 -2.7614 -3.2924 6.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5660 -87.6585 -84.5302 -3.8218 3.5288 1.2284

JOB |

Energies

Energy Value Units
SCF Done: -1078.63552436 Eh
Zero-point correction 0.159143 Eh
Thermal correction to Energy 0.171813 Eh
Thermal correction to Enthalpy 0.172757 Eh
Thermal correction to Gibbs Free Energy 0.119799 Eh
Sum of electronic and zero-point Energies -1078.476381 Eh
Sum of electronic and thermal Energies -1078.463712 Eh
Sum of electronic and thermal Enthalpies -1078.462768 Eh
Sum of electronic and thermal Free Energies -1078.515726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7798 -1.3826 4.3891 6.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1909 -87.7474 -82.6834 5.3424 1.0327 0.7118

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