GENERAL INFO

Title: 000246506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28Cl2N4O3
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: -2218.03740169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3959 4.9632 1.5426 6.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7977 -208.8359 -185.3939 1.5497 -1.1795 -6.0746

JOB |

Energies

Energy Value Units
SCF Done: -2218.03735316 Eh
Zero-point correction 0.471573 Eh
Thermal correction to Energy 0.503255 Eh
Thermal correction to Enthalpy 0.504199 Eh
Thermal correction to Gibbs Free Energy 0.403097 Eh
Sum of electronic and zero-point Energies -2217.565780 Eh
Sum of electronic and thermal Energies -2217.534098 Eh
Sum of electronic and thermal Enthalpies -2217.533154 Eh
Sum of electronic and thermal Free Energies -2217.634257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4085 4.8888 1.7312 6.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3459 -205.8517 -188.5753 -3.4950 -2.3495 -10.1143

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