GENERAL INFO

Title: 000109335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 1 F 3 N 5 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: -1950.91278737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5379 1.5844 1.5937 3.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5700 -147.4205 -190.3765 -4.1378 2.5076 -4.4791

JOB |

Energies

Energy Value Units
SCF Done: -1950.91277095 Eh
Zero-point correction 0.292665 Eh
Thermal correction to Energy 0.319682 Eh
Thermal correction to Enthalpy 0.320626 Eh
Thermal correction to Gibbs Free Energy 0.230755 Eh
Sum of electronic and zero-point Energies -1950.620105 Eh
Sum of electronic and thermal Energies -1950.593089 Eh
Sum of electronic and thermal Enthalpies -1950.592145 Eh
Sum of electronic and thermal Free Energies -1950.682016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4841 -0.8988 2.1243 3.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8869 -149.5606 -188.1786 -8.3609 -2.4786 -9.3995

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