GENERAL INFO

Title: 000285400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26Cl4N4O2
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: -3137.76446012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2294 -11.5063 0.5033 12.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2678 -219.2459 -238.1730 -9.2375 -3.1988 -0.8550

JOB |

Energies

Energy Value Units
SCF Done: -3137.76452368 Eh
Zero-point correction 0.457890 Eh
Thermal correction to Energy 0.492837 Eh
Thermal correction to Enthalpy 0.493781 Eh
Thermal correction to Gibbs Free Energy 0.384081 Eh
Sum of electronic and zero-point Energies -3137.306634 Eh
Sum of electronic and thermal Energies -3137.271687 Eh
Sum of electronic and thermal Enthalpies -3137.270743 Eh
Sum of electronic and thermal Free Energies -3137.380442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4382 -11.1262 -4.9384 12.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4905 -216.0789 -234.1540 -10.5324 -8.4862 9.2431

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