GENERAL INFO

Title: 000266414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25Cl2N5
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: -2007.50881416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4469 -5.6100 -2.1776 6.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7038 -171.7349 -176.2642 -2.5440 -7.1747 2.3402

JOB |

Energies

Energy Value Units
SCF Done: -2007.50879108 Eh
Zero-point correction 0.424591 Eh
Thermal correction to Energy 0.452685 Eh
Thermal correction to Enthalpy 0.453629 Eh
Thermal correction to Gibbs Free Energy 0.362183 Eh
Sum of electronic and zero-point Energies -2007.084200 Eh
Sum of electronic and thermal Energies -2007.056106 Eh
Sum of electronic and thermal Enthalpies -2007.055162 Eh
Sum of electronic and thermal Free Energies -2007.146608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0513 5.6483 -2.1220 6.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4434 -170.0209 -175.3405 -0.5504 6.3213 -3.9326

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