GENERAL INFO

Title: 000139524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 1 F 2 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: -714.033450477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6058 -0.0023 -0.1904 0.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0202 -28.8783 -27.9356 -0.0043 -0.4697 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -714.033454853 Eh
Zero-point correction 0.007375 Eh
Thermal correction to Energy 0.011652 Eh
Thermal correction to Enthalpy 0.012596 Eh
Thermal correction to Gibbs Free Energy -0.020327 Eh
Sum of electronic and zero-point Energies -714.026080 Eh
Sum of electronic and thermal Energies -714.021803 Eh
Sum of electronic and thermal Enthalpies -714.020859 Eh
Sum of electronic and thermal Free Energies -714.053782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6010 -0.0034 0.2050 0.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3920 -28.8782 -27.9401 0.0020 -0.4884 -0.0002

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