GENERAL INFO

Title: 000184764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 2 F 3 N 2 O 1
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: -1943.05457876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7523 0.2126 1.0655 3.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0519 -144.5120 -136.6926 -13.1264 -1.4355 -2.2701

JOB |

Energies

Energy Value Units
SCF Done: -1943.05459413 Eh
Zero-point correction 0.227768 Eh
Thermal correction to Energy 0.247764 Eh
Thermal correction to Enthalpy 0.248709 Eh
Thermal correction to Gibbs Free Energy 0.175985 Eh
Sum of electronic and zero-point Energies -1942.826826 Eh
Sum of electronic and thermal Energies -1942.806830 Eh
Sum of electronic and thermal Enthalpies -1942.805886 Eh
Sum of electronic and thermal Free Energies -1942.878609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6976 -0.3316 -1.2151 3.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8595 -145.4620 -136.9508 12.1713 1.5399 -3.3426

Report data Creative Commons License
This HTML file Creative Commons License