GENERAL INFO

Title: 000009719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -1941.93887747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6274 -2.7401 0.0033 3.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6230 -126.3310 -145.4114 13.3489 -0.0182 -0.0176

JOB |

Energies

Energy Value Units
SCF Done: -1941.93887578 Eh
Zero-point correction 0.205104 Eh
Thermal correction to Energy 0.225077 Eh
Thermal correction to Enthalpy 0.226021 Eh
Thermal correction to Gibbs Free Energy 0.153008 Eh
Sum of electronic and zero-point Energies -1941.733772 Eh
Sum of electronic and thermal Energies -1941.713799 Eh
Sum of electronic and thermal Enthalpies -1941.712855 Eh
Sum of electronic and thermal Free Energies -1941.785867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6694 2.6992 0.0013 3.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1850 -126.3837 -145.4116 14.4948 0.0038 0.0032

Report data Creative Commons License
This HTML file Creative Commons License