GENERAL INFO

Title: 000131280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 2 F 1 N 3 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: -1874.93360440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6392 -1.1745 1.3880 4.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8781 -145.7480 -142.2472 -10.5325 2.9916 3.4866

JOB |

Energies

Energy Value Units
SCF Done: -1874.93361905 Eh
Zero-point correction 0.247833 Eh
Thermal correction to Energy 0.268236 Eh
Thermal correction to Enthalpy 0.269180 Eh
Thermal correction to Gibbs Free Energy 0.196476 Eh
Sum of electronic and zero-point Energies -1874.685786 Eh
Sum of electronic and thermal Energies -1874.665383 Eh
Sum of electronic and thermal Enthalpies -1874.664439 Eh
Sum of electronic and thermal Free Energies -1874.737143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7832 0.2673 -1.4701 4.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4902 -151.8690 -141.8532 15.6416 -2.2611 3.4390

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