GENERAL INFO

Title: 000183558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Br 1 Cl 1 F 3 N 2
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: -1380.88044009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6867 4.4349 -0.7081 4.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5799 -141.0786 -126.0493 7.4008 -0.8588 -1.3378

JOB |

Energies

Energy Value Units
SCF Done: -1380.88045657 Eh
Zero-point correction 0.170278 Eh
Thermal correction to Energy 0.188952 Eh
Thermal correction to Enthalpy 0.189896 Eh
Thermal correction to Gibbs Free Energy 0.121160 Eh
Sum of electronic and zero-point Energies -1380.710178 Eh
Sum of electronic and thermal Energies -1380.691505 Eh
Sum of electronic and thermal Enthalpies -1380.690561 Eh
Sum of electronic and thermal Free Energies -1380.759297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3664 -4.1472 0.4612 4.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5663 -139.7905 -127.9614 9.7136 -0.9804 5.5140

Report data Creative Commons License
This HTML file Creative Commons License