GENERAL INFO

Title: 000286451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl5NO2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -3080.48088000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8536 -1.4420 0.7900 5.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5874 -170.6164 -164.9122 -2.8256 0.8654 -2.0276

JOB |

Energies

Energy Value Units
SCF Done: -3080.48087334 Eh
Zero-point correction 0.194472 Eh
Thermal correction to Energy 0.215907 Eh
Thermal correction to Enthalpy 0.216851 Eh
Thermal correction to Gibbs Free Energy 0.140195 Eh
Sum of electronic and zero-point Energies -3080.286402 Eh
Sum of electronic and thermal Energies -3080.264966 Eh
Sum of electronic and thermal Enthalpies -3080.264022 Eh
Sum of electronic and thermal Free Energies -3080.340679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8588 -1.3989 -0.8320 5.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8030 -171.0896 -165.1059 3.3792 1.0442 1.9957

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