GENERAL INFO

Title: 000067659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 F 1 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: -994.734961493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7044 -2.8049 -0.0021 4.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9596 -67.8705 -68.3779 2.3570 -0.0072 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -994.734952384 Eh
Zero-point correction 0.081668 Eh
Thermal correction to Energy 0.089986 Eh
Thermal correction to Enthalpy 0.090930 Eh
Thermal correction to Gibbs Free Energy 0.047577 Eh
Sum of electronic and zero-point Energies -994.653285 Eh
Sum of electronic and thermal Energies -994.644966 Eh
Sum of electronic and thermal Enthalpies -994.644022 Eh
Sum of electronic and thermal Free Energies -994.687376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7680 -3.7320 -0.0021 4.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1699 -68.5256 -68.3782 -0.2992 -0.0058 -0.0047

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