GENERAL INFO

Title: 000294989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185826
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: -1244.97795178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1786 5.2038 0.0026 5.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9474 -92.9485 -116.5845 0.4960 0.0005 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -1244.97793577 Eh
Zero-point correction 0.203239 Eh
Thermal correction to Energy 0.218918 Eh
Thermal correction to Enthalpy 0.219862 Eh
Thermal correction to Gibbs Free Energy 0.157956 Eh
Sum of electronic and zero-point Energies -1244.774697 Eh
Sum of electronic and thermal Energies -1244.759018 Eh
Sum of electronic and thermal Enthalpies -1244.758074 Eh
Sum of electronic and thermal Free Energies -1244.819979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2695 5.1998 0.0003 5.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6912 -92.5379 -116.5843 -3.5504 0.0011 0.0000

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