GENERAL INFO

Title: 000232111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl5NO2
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: -3003.14724497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7789 -0.0175 2.2966 2.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0405 -158.2764 -149.0551 0.7173 -0.0612 -0.1146

JOB |

Energies

Energy Value Units
SCF Done: -3003.14721101 Eh
Zero-point correction 0.159928 Eh
Thermal correction to Energy 0.179729 Eh
Thermal correction to Enthalpy 0.180673 Eh
Thermal correction to Gibbs Free Energy 0.107593 Eh
Sum of electronic and zero-point Energies -3002.987283 Eh
Sum of electronic and thermal Energies -3002.967482 Eh
Sum of electronic and thermal Enthalpies -3002.966538 Eh
Sum of electronic and thermal Free Energies -3003.039618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8298 1.4740 -1.7090 2.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0305 -154.5240 -152.5123 -2.3401 0.5593 -4.5554

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