GENERAL INFO

Title: 000003801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 Cl 4 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3025.98664806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0683 3.8237 0.1862 3.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0869 -177.6863 -215.6872 1.4961 -1.4701 16.6164

JOB |

Energies

Energy Value Units
SCF Done: -3025.98665986 Eh
Zero-point correction 0.470319 Eh
Thermal correction to Energy 0.504073 Eh
Thermal correction to Enthalpy 0.505017 Eh
Thermal correction to Gibbs Free Energy 0.401024 Eh
Sum of electronic and zero-point Energies -3025.516341 Eh
Sum of electronic and thermal Energies -3025.482587 Eh
Sum of electronic and thermal Enthalpies -3025.481643 Eh
Sum of electronic and thermal Free Energies -3025.585636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2838 3.9477 -0.4135 3.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0635 -171.0137 -222.1398 0.0590 -0.8035 2.1388

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