GENERAL INFO

Title: 000215497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H2ClFN2
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: -974.684617378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3110 0.4188 0.0007 0.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9455 -69.9235 -73.5225 -0.7908 0.0034 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -974.684635748 Eh
Zero-point correction 0.077262 Eh
Thermal correction to Energy 0.087502 Eh
Thermal correction to Enthalpy 0.088447 Eh
Thermal correction to Gibbs Free Energy 0.040583 Eh
Sum of electronic and zero-point Energies -974.607374 Eh
Sum of electronic and thermal Energies -974.597133 Eh
Sum of electronic and thermal Enthalpies -974.596189 Eh
Sum of electronic and thermal Free Energies -974.644053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3876 -0.3484 0.0007 0.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3618 -71.8142 -73.5223 -7.7649 -0.0033 -0.0013

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