GENERAL INFO

Title: 000190674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 2 F 1 N 2 O 3
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: -1969.98223650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7733 -2.4883 1.5258 3.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4382 -130.7152 -156.5335 11.1570 14.4783 -1.1954

JOB |

Energies

Energy Value Units
SCF Done: -1969.98221973 Eh
Zero-point correction 0.239968 Eh
Thermal correction to Energy 0.261774 Eh
Thermal correction to Enthalpy 0.262718 Eh
Thermal correction to Gibbs Free Energy 0.184877 Eh
Sum of electronic and zero-point Energies -1969.742252 Eh
Sum of electronic and thermal Energies -1969.720446 Eh
Sum of electronic and thermal Enthalpies -1969.719502 Eh
Sum of electronic and thermal Free Energies -1969.797343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2730 1.1375 -2.2816 3.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3633 -123.5576 -152.1434 -9.0691 -13.8139 -3.5795

Report data Creative Commons License
This HTML file Creative Commons License