GENERAL INFO

Title: 000063507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 F 1 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: -1360.33442068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0248 0.8889 1.4051 3.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5439 -135.8003 -119.6601 4.8163 0.5270 3.7371

JOB |

Energies

Energy Value Units
SCF Done: -1360.33439333 Eh
Zero-point correction 0.242033 Eh
Thermal correction to Energy 0.259984 Eh
Thermal correction to Enthalpy 0.260928 Eh
Thermal correction to Gibbs Free Energy 0.194945 Eh
Sum of electronic and zero-point Energies -1360.092360 Eh
Sum of electronic and thermal Energies -1360.074409 Eh
Sum of electronic and thermal Enthalpies -1360.073465 Eh
Sum of electronic and thermal Free Energies -1360.139448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0360 0.9331 -1.3500 3.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3419 -134.8020 -120.3757 -4.8591 -0.5967 -5.0306

Report data Creative Commons License
This HTML file Creative Commons License