GENERAL INFO

Title: 000285688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25ClN6O2
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: -1638.32912711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0884 -2.9253 -1.0613 7.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5245 -163.6900 -169.3666 4.5572 7.9628 1.2552

JOB |

Energies

Energy Value Units
SCF Done: -1638.32906792 Eh
Zero-point correction 0.420228 Eh
Thermal correction to Energy 0.446375 Eh
Thermal correction to Enthalpy 0.447320 Eh
Thermal correction to Gibbs Free Energy 0.362141 Eh
Sum of electronic and zero-point Energies -1637.908840 Eh
Sum of electronic and thermal Energies -1637.882692 Eh
Sum of electronic and thermal Enthalpies -1637.881748 Eh
Sum of electronic and thermal Free Energies -1637.966927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1773 2.3545 -1.6943 7.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4596 -165.3408 -168.8833 1.2789 -6.7219 -2.6921

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