GENERAL INFO

Title: 000182245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 2 F 1 N 2 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: -1435.54128201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0340 2.5114 0.0001 2.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5650 -80.6512 -83.2311 -14.5063 -0.0009 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1435.54126306 Eh
Zero-point correction 0.107982 Eh
Thermal correction to Energy 0.119855 Eh
Thermal correction to Enthalpy 0.120799 Eh
Thermal correction to Gibbs Free Energy 0.069571 Eh
Sum of electronic and zero-point Energies -1435.433281 Eh
Sum of electronic and thermal Energies -1435.421408 Eh
Sum of electronic and thermal Enthalpies -1435.420464 Eh
Sum of electronic and thermal Free Energies -1435.471692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5350 2.4540 -0.0001 2.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3494 -75.7853 -83.2311 14.3483 -0.0008 -0.0005

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