GENERAL INFO

Title: 000183589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 2 F 2 N 1 O 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: -1518.67020252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1347 -3.5732 1.5871 5.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9628 -79.2170 -88.9461 -3.1748 -4.2729 -0.5751

JOB |

Energies

Energy Value Units
SCF Done: -1518.67018988 Eh
Zero-point correction 0.111662 Eh
Thermal correction to Energy 0.124252 Eh
Thermal correction to Enthalpy 0.125196 Eh
Thermal correction to Gibbs Free Energy 0.071023 Eh
Sum of electronic and zero-point Energies -1518.558528 Eh
Sum of electronic and thermal Energies -1518.545938 Eh
Sum of electronic and thermal Enthalpies -1518.544994 Eh
Sum of electronic and thermal Free Energies -1518.599167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4153 -3.3105 1.5778 5.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6832 -78.6374 -88.9122 -4.5511 -4.4593 -1.1403

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