GENERAL INFO

Title: 000038734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 Cl 4 N 2 O 3
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: -2827.61343709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2967 -1.4366 -0.4303 6.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7422 -149.7578 -188.5070 3.3188 11.0379 1.5415

JOB |

Energies

Energy Value Units
SCF Done: -2827.61343779 Eh
Zero-point correction 0.234309 Eh
Thermal correction to Energy 0.257751 Eh
Thermal correction to Enthalpy 0.258695 Eh
Thermal correction to Gibbs Free Energy 0.177156 Eh
Sum of electronic and zero-point Energies -2827.379129 Eh
Sum of electronic and thermal Energies -2827.355687 Eh
Sum of electronic and thermal Enthalpies -2827.354743 Eh
Sum of electronic and thermal Free Energies -2827.436281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4003 -0.7675 -0.5902 6.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7072 -151.0180 -187.7240 6.1625 13.0263 2.1999

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