GENERAL INFO

Title: 000075015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 F 1 N 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: -845.743813796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7321 -1.6680 0.0004 2.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8538 -46.0434 -62.2897 6.6437 -0.0007 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -845.743801620 Eh
Zero-point correction 0.097358 Eh
Thermal correction to Energy 0.105426 Eh
Thermal correction to Enthalpy 0.106370 Eh
Thermal correction to Gibbs Free Energy 0.064483 Eh
Sum of electronic and zero-point Energies -845.646444 Eh
Sum of electronic and thermal Energies -845.638376 Eh
Sum of electronic and thermal Enthalpies -845.637432 Eh
Sum of electronic and thermal Free Energies -845.679319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6808 1.7197 0.0004 2.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0830 -45.9115 -62.2894 6.5899 0.0007 0.0018

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