GENERAL INFO

Title: 000076089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 2 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: -1420.30944671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.7218 -0.0003 5.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5873 -70.5388 -75.4057 -0.0002 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1420.30944670 Eh
Zero-point correction 0.068361 Eh
Thermal correction to Energy 0.078255 Eh
Thermal correction to Enthalpy 0.079200 Eh
Thermal correction to Gibbs Free Energy 0.032313 Eh
Sum of electronic and zero-point Energies -1420.241086 Eh
Sum of electronic and thermal Energies -1420.231191 Eh
Sum of electronic and thermal Enthalpies -1420.230247 Eh
Sum of electronic and thermal Free Energies -1420.277134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.7218 0.0003 5.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5873 -73.4260 -75.4057 0.0002 -0.0004 -0.0001

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