GENERAL INFO

Title: 000225450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5Cl6NO4
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: -3498.53752425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0749 1.6085 1.0297 2.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0992 -159.3025 -158.3604 -0.2443 -6.6661 -3.3472

JOB |

Energies

Energy Value Units
SCF Done: -3498.53753058 Eh
Zero-point correction 0.139825 Eh
Thermal correction to Energy 0.160326 Eh
Thermal correction to Enthalpy 0.161270 Eh
Thermal correction to Gibbs Free Energy 0.087554 Eh
Sum of electronic and zero-point Energies -3498.397706 Eh
Sum of electronic and thermal Energies -3498.377204 Eh
Sum of electronic and thermal Enthalpies -3498.376260 Eh
Sum of electronic and thermal Free Energies -3498.449977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2139 -1.5638 -0.7819 2.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3888 -159.8370 -157.2391 4.0227 5.5443 -3.3014

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