GENERAL INFO

Title: 000243285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15Cl2N3
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: -1663.74127474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2153 1.8438 -1.4547 7.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9922 -147.8865 -131.7156 -3.9786 2.4862 5.8186

JOB |

Energies

Energy Value Units
SCF Done: -1663.74125907 Eh
Zero-point correction 0.266668 Eh
Thermal correction to Energy 0.287388 Eh
Thermal correction to Enthalpy 0.288332 Eh
Thermal correction to Gibbs Free Energy 0.213810 Eh
Sum of electronic and zero-point Energies -1663.474591 Eh
Sum of electronic and thermal Energies -1663.453871 Eh
Sum of electronic and thermal Enthalpies -1663.452927 Eh
Sum of electronic and thermal Free Energies -1663.527449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2718 -1.4485 1.6117 7.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4837 -147.7568 -131.6011 1.9725 -6.1072 4.6505

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