GENERAL INFO

Title: 000190470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 Cl 2 F 3 N 3 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: -1880.61724635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3278 3.5380 -1.2309 3.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6590 -133.0824 -124.6734 -17.7230 12.7426 -1.3484

JOB |

Energies

Energy Value Units
SCF Done: -1880.61721324 Eh
Zero-point correction 0.158107 Eh
Thermal correction to Energy 0.176358 Eh
Thermal correction to Enthalpy 0.177303 Eh
Thermal correction to Gibbs Free Energy 0.108631 Eh
Sum of electronic and zero-point Energies -1880.459107 Eh
Sum of electronic and thermal Energies -1880.440855 Eh
Sum of electronic and thermal Enthalpies -1880.439911 Eh
Sum of electronic and thermal Free Energies -1880.508582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2366 3.6811 -0.7322 3.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1573 -128.6423 -127.8328 23.1127 2.0705 5.3116

Report data Creative Commons License
This HTML file Creative Commons License