GENERAL INFO

Title: 000286703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl5NO3
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: -3155.60116201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1548 1.1572 -3.6314 3.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3618 -173.2074 -174.9339 4.9863 -10.2379 2.8404

JOB |

Energies

Energy Value Units
SCF Done: -3155.60108519 Eh
Zero-point correction 0.196657 Eh
Thermal correction to Energy 0.219117 Eh
Thermal correction to Enthalpy 0.220061 Eh
Thermal correction to Gibbs Free Energy 0.139391 Eh
Sum of electronic and zero-point Energies -3155.404429 Eh
Sum of electronic and thermal Energies -3155.381968 Eh
Sum of electronic and thermal Enthalpies -3155.381024 Eh
Sum of electronic and thermal Free Energies -3155.461694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1932 1.2682 -3.5919 3.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6199 -171.1573 -175.3060 -3.1915 14.4930 -0.4109

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