GENERAL INFO

Title: 000105401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 Cl 2 F 2 N 3 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: -2238.59593529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3478 6.3159 4.6261 8.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7095 -181.7538 -184.5570 -24.3393 -23.9166 -1.4617

JOB |

Energies

Energy Value Units
SCF Done: -2238.59587881 Eh
Zero-point correction 0.264998 Eh
Thermal correction to Energy 0.290675 Eh
Thermal correction to Enthalpy 0.291619 Eh
Thermal correction to Gibbs Free Energy 0.203504 Eh
Sum of electronic and zero-point Energies -2238.330880 Eh
Sum of electronic and thermal Energies -2238.305204 Eh
Sum of electronic and thermal Enthalpies -2238.304260 Eh
Sum of electronic and thermal Free Energies -2238.392375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1835 7.5649 -2.1906 8.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3430 -180.5536 -184.1005 36.7457 -14.7196 2.6179

Report data Creative Commons License
This HTML file Creative Commons License