GENERAL INFO

Title: 000249149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24Cl2N4O
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: -2065.39573819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8841 6.3838 -0.4914 7.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0593 -210.1920 -177.3592 -13.0057 11.6752 -11.9473

JOB |

Energies

Energy Value Units
SCF Done: -2065.39567218 Eh
Zero-point correction 0.420665 Eh
Thermal correction to Energy 0.448751 Eh
Thermal correction to Enthalpy 0.449695 Eh
Thermal correction to Gibbs Free Energy 0.354563 Eh
Sum of electronic and zero-point Energies -2064.975007 Eh
Sum of electronic and thermal Energies -2064.946921 Eh
Sum of electronic and thermal Enthalpies -2064.945977 Eh
Sum of electronic and thermal Free Energies -2065.041109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3664 6.0645 -1.0944 7.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8934 -213.9299 -176.2672 -12.8848 13.8038 -6.1297

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