GENERAL INFO

Title: 000283604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25ClN6O2
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: -1600.26547626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5388 -3.7629 -5.0949 7.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7143 -162.2828 -160.4815 24.1538 11.5061 -3.5916

JOB |

Energies

Energy Value Units
SCF Done: -1600.26540709 Eh
Zero-point correction 0.411095 Eh
Thermal correction to Energy 0.439337 Eh
Thermal correction to Enthalpy 0.440281 Eh
Thermal correction to Gibbs Free Energy 0.349153 Eh
Sum of electronic and zero-point Energies -1599.854312 Eh
Sum of electronic and thermal Energies -1599.826070 Eh
Sum of electronic and thermal Enthalpies -1599.825126 Eh
Sum of electronic and thermal Free Energies -1599.916254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4864 -6.3071 -0.9016 7.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2955 -163.0505 -157.8636 24.5883 -8.6913 2.4567

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