GENERAL INFO

Title: 000294835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl4NO3
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: -2698.55044750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3125 -5.9797 -1.0732 6.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3404 -169.9570 -156.8786 -0.6021 -11.7848 5.0338

JOB |

Energies

Energy Value Units
SCF Done: -2698.55042554 Eh
Zero-point correction 0.249688 Eh
Thermal correction to Energy 0.272169 Eh
Thermal correction to Enthalpy 0.273114 Eh
Thermal correction to Gibbs Free Energy 0.197651 Eh
Sum of electronic and zero-point Energies -2698.300738 Eh
Sum of electronic and thermal Energies -2698.278256 Eh
Sum of electronic and thermal Enthalpies -2698.277312 Eh
Sum of electronic and thermal Free Energies -2698.352775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3162 2.9046 5.3367 6.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3794 -159.1700 -158.6228 -10.4908 3.7245 -9.6641

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