GENERAL INFO

Title: 000069679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 1 F 3 N 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: -1020.80830215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7233 -0.0009 -0.0016 1.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7316 -70.4642 -58.3591 0.0023 -0.0044 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1020.80830215 Eh
Zero-point correction 0.040559 Eh
Thermal correction to Energy 0.048540 Eh
Thermal correction to Enthalpy 0.049485 Eh
Thermal correction to Gibbs Free Energy 0.006773 Eh
Sum of electronic and zero-point Energies -1020.767744 Eh
Sum of electronic and thermal Energies -1020.759762 Eh
Sum of electronic and thermal Enthalpies -1020.758818 Eh
Sum of electronic and thermal Free Energies -1020.801529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7233 -0.0001 0.0016 1.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8499 -70.4642 -58.3591 -0.0001 -0.0048 -0.0002

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