GENERAL INFO

Title: 000284817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24ClN5
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: -1432.72786307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5422 3.7827 0.2624 6.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9055 -163.1873 -151.9050 -0.2282 -1.0977 -2.4724

JOB |

Energies

Energy Value Units
SCF Done: -1432.72783100 Eh
Zero-point correction 0.394276 Eh
Thermal correction to Energy 0.419086 Eh
Thermal correction to Enthalpy 0.420031 Eh
Thermal correction to Gibbs Free Energy 0.337371 Eh
Sum of electronic and zero-point Energies -1432.333555 Eh
Sum of electronic and thermal Energies -1432.308745 Eh
Sum of electronic and thermal Enthalpies -1432.307800 Eh
Sum of electronic and thermal Free Energies -1432.390460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3153 -2.2825 0.0124 6.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7760 -160.7338 -151.5769 -4.7316 0.8443 1.0130

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