GENERAL INFO

Title: 000266468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClFN2O
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: -1244.97932640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4421 -4.6488 -0.0013 4.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6733 -100.9533 -116.6437 19.4399 0.0028 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1244.97934273 Eh
Zero-point correction 0.203268 Eh
Thermal correction to Energy 0.218935 Eh
Thermal correction to Enthalpy 0.219879 Eh
Thermal correction to Gibbs Free Energy 0.157401 Eh
Sum of electronic and zero-point Energies -1244.776075 Eh
Sum of electronic and thermal Energies -1244.760408 Eh
Sum of electronic and thermal Enthalpies -1244.759464 Eh
Sum of electronic and thermal Free Energies -1244.821941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 -4.6655 -0.0003 4.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4779 -99.7070 -116.6430 20.1271 -0.0014 0.0020

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