GENERAL INFO

Title: 000063781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1321.08586544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8530 3.5250 -1.4243 4.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2463 -128.9993 -117.2559 -3.4887 -10.0050 0.0647

JOB |

Energies

Energy Value Units
SCF Done: -1321.08584558 Eh
Zero-point correction 0.213396 Eh
Thermal correction to Energy 0.229985 Eh
Thermal correction to Enthalpy 0.230929 Eh
Thermal correction to Gibbs Free Energy 0.167423 Eh
Sum of electronic and zero-point Energies -1320.872450 Eh
Sum of electronic and thermal Energies -1320.855861 Eh
Sum of electronic and thermal Enthalpies -1320.854917 Eh
Sum of electronic and thermal Free Energies -1320.918423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7264 3.5684 1.4742 4.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6074 -128.7776 -115.5499 4.2087 -9.8041 0.5139

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