GENERAL INFO

Title: 000073867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 1 F 2 N 1 O 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: -1093.88973508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0422 -0.8858 -0.0033 3.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3147 -72.5712 -71.9174 -0.1259 -0.0082 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1093.88967240 Eh
Zero-point correction 0.073415 Eh
Thermal correction to Energy 0.083576 Eh
Thermal correction to Enthalpy 0.084521 Eh
Thermal correction to Gibbs Free Energy 0.036235 Eh
Sum of electronic and zero-point Energies -1093.816258 Eh
Sum of electronic and thermal Energies -1093.806096 Eh
Sum of electronic and thermal Enthalpies -1093.805152 Eh
Sum of electronic and thermal Free Energies -1093.853437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8392 1.4065 0.0033 3.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2918 -72.8288 -71.9165 3.3900 0.0077 -0.0077

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