GENERAL INFO

Title: 000284539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23ClN6O2
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: -1599.08321953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1227 0.6982 -0.8748 4.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9833 -174.0430 -152.2220 -6.1602 -10.0822 4.2376

JOB |

Energies

Energy Value Units
SCF Done: -1599.08316116 Eh
Zero-point correction 0.392087 Eh
Thermal correction to Energy 0.417230 Eh
Thermal correction to Enthalpy 0.418174 Eh
Thermal correction to Gibbs Free Energy 0.336238 Eh
Sum of electronic and zero-point Energies -1598.691074 Eh
Sum of electronic and thermal Energies -1598.665931 Eh
Sum of electronic and thermal Enthalpies -1598.664987 Eh
Sum of electronic and thermal Free Energies -1598.746923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1313 0.9341 -0.5480 4.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9106 -159.7039 -164.5883 -7.5946 -12.8631 11.8597

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