GENERAL INFO

Title: 000185078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 2 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: -1705.48764292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1383 2.6173 0.9690 4.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3819 -118.6175 -122.9244 -0.8201 0.6395 5.0337

JOB |

Energies

Energy Value Units
SCF Done: -1705.48762162 Eh
Zero-point correction 0.215877 Eh
Thermal correction to Energy 0.232904 Eh
Thermal correction to Enthalpy 0.233848 Eh
Thermal correction to Gibbs Free Energy 0.169710 Eh
Sum of electronic and zero-point Energies -1705.271745 Eh
Sum of electronic and thermal Energies -1705.254718 Eh
Sum of electronic and thermal Enthalpies -1705.253774 Eh
Sum of electronic and thermal Free Energies -1705.317911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1945 2.4508 1.1935 4.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8167 -120.0691 -121.8819 -0.7129 1.3789 5.3585

Report data Creative Commons License
This HTML file Creative Commons License