GENERAL INFO

Title: 000265679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26Cl2N4O3
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: -2140.85003672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9406 3.5769 -1.2917 4.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9054 -177.0366 -180.8218 21.2314 -12.3906 -18.4351

JOB |

Energies

Energy Value Units
SCF Done: -2140.85000455 Eh
Zero-point correction 0.439229 Eh
Thermal correction to Energy 0.469007 Eh
Thermal correction to Enthalpy 0.469952 Eh
Thermal correction to Gibbs Free Energy 0.372282 Eh
Sum of electronic and zero-point Energies -2140.410775 Eh
Sum of electronic and thermal Energies -2140.380997 Eh
Sum of electronic and thermal Enthalpies -2140.380053 Eh
Sum of electronic and thermal Free Energies -2140.477722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0318 3.6811 0.6037 4.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6408 -171.9021 -187.5188 -26.2476 -8.7046 16.5793

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