GENERAL INFO

Title: 000190028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 F 7 N 1 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: -1443.00873277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8743 0.8901 -2.3197 5.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8256 -141.5271 -141.4378 1.2840 -2.3857 -8.4491

JOB |

Energies

Energy Value Units
SCF Done: -1443.00869588 Eh
Zero-point correction 0.229716 Eh
Thermal correction to Energy 0.251840 Eh
Thermal correction to Enthalpy 0.252784 Eh
Thermal correction to Gibbs Free Energy 0.174890 Eh
Sum of electronic and zero-point Energies -1442.778980 Eh
Sum of electronic and thermal Energies -1442.756856 Eh
Sum of electronic and thermal Enthalpies -1442.755912 Eh
Sum of electronic and thermal Free Energies -1442.833805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9211 -1.9396 -1.3973 5.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0798 -133.1384 -149.6412 1.3038 0.6190 2.6048

Report data Creative Commons License
This HTML file Creative Commons License