GENERAL INFO

Title: 000231803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl6NO2
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: -3462.53097083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9482 -0.0001 0.7819 1.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3932 -169.6540 -161.6125 0.0015 7.1604 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -3462.53099442 Eh
Zero-point correction 0.150390 Eh
Thermal correction to Energy 0.171537 Eh
Thermal correction to Enthalpy 0.172481 Eh
Thermal correction to Gibbs Free Energy 0.094951 Eh
Sum of electronic and zero-point Energies -3462.380604 Eh
Sum of electronic and thermal Energies -3462.359458 Eh
Sum of electronic and thermal Enthalpies -3462.358514 Eh
Sum of electronic and thermal Free Energies -3462.436044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9736 -0.0001 -0.7500 1.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8600 -169.6533 -161.2979 -0.0012 6.5320 -0.0003

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