GENERAL INFO

Title: 000285982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27ClN6O2
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: -1829.80800331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8144 -1.0127 2.0649 2.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0652 -188.3258 -188.2383 -8.1299 -15.1399 -4.5337

JOB |

Energies

Energy Value Units
SCF Done: -1829.80794902 Eh
Zero-point correction 0.471205 Eh
Thermal correction to Energy 0.502166 Eh
Thermal correction to Enthalpy 0.503110 Eh
Thermal correction to Gibbs Free Energy 0.404866 Eh
Sum of electronic and zero-point Energies -1829.336744 Eh
Sum of electronic and thermal Energies -1829.305783 Eh
Sum of electronic and thermal Enthalpies -1829.304839 Eh
Sum of electronic and thermal Free Energies -1829.403083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6064 -0.1168 -2.4474 2.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1861 -189.0960 -183.2279 10.1258 -8.1289 1.1469

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