GENERAL INFO

Title: 000004540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4868
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: -1321.05862497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8657 -4.2093 -1.4460 4.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8181 -144.1025 -120.1307 0.9637 -1.1378 8.5404

JOB |

Energies

Energy Value Units
SCF Done: -1321.05868571 Eh
Zero-point correction 0.214667 Eh
Thermal correction to Energy 0.230903 Eh
Thermal correction to Enthalpy 0.231847 Eh
Thermal correction to Gibbs Free Energy 0.169782 Eh
Sum of electronic and zero-point Energies -1320.844019 Eh
Sum of electronic and thermal Energies -1320.827783 Eh
Sum of electronic and thermal Enthalpies -1320.826839 Eh
Sum of electronic and thermal Free Energies -1320.888903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4203 -3.8854 1.8571 4.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8038 -146.9259 -118.3878 6.1002 -0.4330 -5.8955

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