GENERAL INFO

Title: 000108401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 3 N 1 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: -2083.45052042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1336 0.1868 3.6378 4.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7138 -115.2029 -130.5204 0.1136 -15.9390 -1.6697

JOB |

Energies

Energy Value Units
SCF Done: -2083.45058338 Eh
Zero-point correction 0.171692 Eh
Thermal correction to Energy 0.188820 Eh
Thermal correction to Enthalpy 0.189764 Eh
Thermal correction to Gibbs Free Energy 0.122703 Eh
Sum of electronic and zero-point Energies -2083.278891 Eh
Sum of electronic and thermal Energies -2083.261763 Eh
Sum of electronic and thermal Enthalpies -2083.260819 Eh
Sum of electronic and thermal Free Energies -2083.327881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0403 -0.5360 -3.6828 4.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3690 -115.0581 -131.6170 -3.0712 -17.4868 -1.4361

Report data Creative Commons License
This HTML file Creative Commons License