GENERAL INFO

Title: 000164179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Cl 1 F 1 N 2 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: -1476.87862749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5474 0.7887 0.2704 1.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0027 -154.1714 -135.0234 -7.3048 -11.3304 -7.2657

JOB |

Energies

Energy Value Units
SCF Done: -1476.87868616 Eh
Zero-point correction 0.303448 Eh
Thermal correction to Energy 0.324873 Eh
Thermal correction to Enthalpy 0.325817 Eh
Thermal correction to Gibbs Free Energy 0.249176 Eh
Sum of electronic and zero-point Energies -1476.575238 Eh
Sum of electronic and thermal Energies -1476.553813 Eh
Sum of electronic and thermal Enthalpies -1476.552869 Eh
Sum of electronic and thermal Free Energies -1476.629510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5723 0.6078 -0.4977 1.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0566 -151.1250 -137.8340 7.4663 -10.2133 11.0378

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