GENERAL INFO

Title: 000086437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 2 F 2 N 1 O 3
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: -1938.86143440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7756 3.7632 -0.3338 4.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1576 -132.9813 -141.1993 -4.1450 -4.4118 -1.8104

JOB |

Energies

Energy Value Units
SCF Done: -1938.86145062 Eh
Zero-point correction 0.224017 Eh
Thermal correction to Energy 0.245627 Eh
Thermal correction to Enthalpy 0.246571 Eh
Thermal correction to Gibbs Free Energy 0.169805 Eh
Sum of electronic and zero-point Energies -1938.637434 Eh
Sum of electronic and thermal Energies -1938.615824 Eh
Sum of electronic and thermal Enthalpies -1938.614880 Eh
Sum of electronic and thermal Free Energies -1938.691646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9121 3.5564 -1.0579 4.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0385 -131.0333 -140.9624 3.8009 -5.4969 -1.4589

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