GENERAL INFO

Title: 000244119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23Cl2N5O2
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: -2118.56763098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6143 -3.0968 2.8745 4.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9515 -190.8133 -175.8114 3.0154 0.6891 -3.4747

JOB |

Energies

Energy Value Units
SCF Done: -2118.56761050 Eh
Zero-point correction 0.409471 Eh
Thermal correction to Energy 0.437180 Eh
Thermal correction to Enthalpy 0.438124 Eh
Thermal correction to Gibbs Free Energy 0.344489 Eh
Sum of electronic and zero-point Energies -2118.158140 Eh
Sum of electronic and thermal Energies -2118.130430 Eh
Sum of electronic and thermal Enthalpies -2118.129486 Eh
Sum of electronic and thermal Free Energies -2118.223121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6856 -4.1340 -0.7273 4.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1060 -179.2735 -188.7207 1.6760 2.8168 -6.5731

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