GENERAL INFO

Title: 000261753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl3NO2
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: -2083.12772709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7529 -5.4329 -0.0005 5.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8507 -127.5439 -134.4197 2.2005 -0.0043 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2083.12774301 Eh
Zero-point correction 0.156268 Eh
Thermal correction to Energy 0.171455 Eh
Thermal correction to Enthalpy 0.172399 Eh
Thermal correction to Gibbs Free Energy 0.112979 Eh
Sum of electronic and zero-point Energies -2082.971475 Eh
Sum of electronic and thermal Energies -2082.956288 Eh
Sum of electronic and thermal Enthalpies -2082.955344 Eh
Sum of electronic and thermal Free Energies -2083.014764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4470 -5.4673 -0.0005 5.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6668 -127.3024 -134.4199 3.0225 -0.0043 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License