GENERAL INFO

Title: 000137034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 2 F 1 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: -1187.48153395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8339 0.0001 -0.2111 0.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4009 -44.5654 -49.2550 0.0000 -0.3708 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1187.48154830 Eh
Zero-point correction 0.014624 Eh
Thermal correction to Energy 0.021222 Eh
Thermal correction to Enthalpy 0.022166 Eh
Thermal correction to Gibbs Free Energy -0.017115 Eh
Sum of electronic and zero-point Energies -1187.466924 Eh
Sum of electronic and thermal Energies -1187.460326 Eh
Sum of electronic and thermal Enthalpies -1187.459382 Eh
Sum of electronic and thermal Free Energies -1187.498664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8500 0.0001 -0.1311 0.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9635 -44.5657 -49.3267 0.0008 0.2043 -0.0001

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