GENERAL INFO

Title: 000223883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Cl6N2O2
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: -3636.74167182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4773 -2.3246 2.5374 4.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3876 -193.1576 -206.9484 -1.2369 4.1659 0.1198

JOB |

Energies

Energy Value Units
SCF Done: -3636.74166099 Eh
Zero-point correction 0.273053 Eh
Thermal correction to Energy 0.299834 Eh
Thermal correction to Enthalpy 0.300778 Eh
Thermal correction to Gibbs Free Energy 0.210146 Eh
Sum of electronic and zero-point Energies -3636.468608 Eh
Sum of electronic and thermal Energies -3636.441827 Eh
Sum of electronic and thermal Enthalpies -3636.440883 Eh
Sum of electronic and thermal Free Energies -3636.531515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6969 -2.7571 -1.6322 4.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6321 -205.9999 -191.9314 -2.7714 3.5691 4.0092

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