GENERAL INFO

Title: 000251986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl5NO
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: -3005.34923501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2901 -0.7511 2.8496 4.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8242 -158.6642 -165.1051 10.0890 11.5959 -2.1944

JOB |

Energies

Energy Value Units
SCF Done: -3005.34923749 Eh
Zero-point correction 0.189382 Eh
Thermal correction to Energy 0.209421 Eh
Thermal correction to Enthalpy 0.210365 Eh
Thermal correction to Gibbs Free Energy 0.138869 Eh
Sum of electronic and zero-point Energies -3005.159855 Eh
Sum of electronic and thermal Energies -3005.139817 Eh
Sum of electronic and thermal Enthalpies -3005.138873 Eh
Sum of electronic and thermal Free Energies -3005.210368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4152 -0.4615 -2.7634 4.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6094 -158.6392 -165.9516 -10.2812 10.8420 3.4309

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