GENERAL INFO

Title: 000255395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClFN2O
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: -976.138076416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0100 0.0102 0.0046 3.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0859 -72.4245 -68.8248 10.4995 -0.0346 0.0280

JOB |

Energies

Energy Value Units
SCF Done: -976.138095944 Eh
Zero-point correction 0.116027 Eh
Thermal correction to Energy 0.126503 Eh
Thermal correction to Enthalpy 0.127448 Eh
Thermal correction to Gibbs Free Energy 0.078799 Eh
Sum of electronic and zero-point Energies -976.022069 Eh
Sum of electronic and thermal Energies -976.011592 Eh
Sum of electronic and thermal Enthalpies -976.010648 Eh
Sum of electronic and thermal Free Energies -976.059297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9246 -0.7118 -0.0001 3.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8103 -67.8411 -68.8250 9.4026 0.0008 0.0001

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