GENERAL INFO

Title: 000294974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClF3N2O2
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: -1596.94855025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8888 6.9925 0.0009 8.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3713 -138.2361 -145.4406 -2.0070 -0.0338 -0.0235

JOB |

Energies

Energy Value Units
SCF Done: -1596.94855325 Eh
Zero-point correction 0.246138 Eh
Thermal correction to Energy 0.266605 Eh
Thermal correction to Enthalpy 0.267549 Eh
Thermal correction to Gibbs Free Energy 0.194546 Eh
Sum of electronic and zero-point Energies -1596.702415 Eh
Sum of electronic and thermal Energies -1596.681948 Eh
Sum of electronic and thermal Enthalpies -1596.681004 Eh
Sum of electronic and thermal Free Energies -1596.754007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8310 7.0243 -0.0040 8.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1743 -140.2254 -145.4408 1.2589 -0.0424 0.0193

Report data Creative Commons License
This HTML file Creative Commons License