GENERAL INFO

Title: 000136262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 1 F 2 N 1 O 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: -827.265817573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4294 0.3784 0.0364 0.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7603 -38.5315 -41.4878 1.6203 0.4499 0.5606

JOB |

Energies

Energy Value Units
SCF Done: -827.265806966 Eh
Zero-point correction 0.016062 Eh
Thermal correction to Energy 0.022309 Eh
Thermal correction to Enthalpy 0.023253 Eh
Thermal correction to Gibbs Free Energy -0.014835 Eh
Sum of electronic and zero-point Energies -827.249745 Eh
Sum of electronic and thermal Energies -827.243498 Eh
Sum of electronic and thermal Enthalpies -827.242554 Eh
Sum of electronic and thermal Free Energies -827.280642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5235 -0.2329 0.0236 0.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9345 -39.6841 -41.5229 1.8662 -0.4969 -0.3150

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