GENERAL INFO

Title: 000185081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 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: -976.126501825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5580 2.6282 -0.2675 6.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1369 -62.6458 -71.0041 -6.8078 0.5717 -0.3624

JOB |

Energies

Energy Value Units
SCF Done: -976.126492644 Eh
Zero-point correction 0.116922 Eh
Thermal correction to Energy 0.127756 Eh
Thermal correction to Enthalpy 0.128701 Eh
Thermal correction to Gibbs Free Energy 0.080506 Eh
Sum of electronic and zero-point Energies -976.009571 Eh
Sum of electronic and thermal Energies -975.998736 Eh
Sum of electronic and thermal Enthalpies -975.997792 Eh
Sum of electronic and thermal Free Energies -976.045987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6745 -2.3806 0.0294 6.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4858 -63.1377 -71.0405 7.6202 -0.1357 0.0316

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