GENERAL INFO

Title: 000283825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9BrF3NO4
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: -1282.10897454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5197 3.9433 -0.0793 4.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7408 -158.4938 -143.3838 1.6908 4.6567 5.2453

JOB |

Energies

Energy Value Units
SCF Done: -1282.10899673 Eh
Zero-point correction 0.218691 Eh
Thermal correction to Energy 0.241048 Eh
Thermal correction to Enthalpy 0.241993 Eh
Thermal correction to Gibbs Free Energy 0.162362 Eh
Sum of electronic and zero-point Energies -1281.890306 Eh
Sum of electronic and thermal Energies -1281.867948 Eh
Sum of electronic and thermal Enthalpies -1281.867004 Eh
Sum of electronic and thermal Free Energies -1281.946635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7367 -3.0808 2.3145 4.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6913 -150.5754 -153.0236 -3.7047 -6.2048 8.7253

Report data Creative Commons License
This HTML file Creative Commons License