GENERAL INFO

Title: 000219771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21ClN6
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: -1447.55809519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2950 -2.4604 -0.6931 5.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3384 -140.8141 -151.2787 -1.7955 5.0799 5.6189

JOB |

Energies

Energy Value Units
SCF Done: -1447.55809268 Eh
Zero-point correction 0.361700 Eh
Thermal correction to Energy 0.384676 Eh
Thermal correction to Enthalpy 0.385620 Eh
Thermal correction to Gibbs Free Energy 0.305856 Eh
Sum of electronic and zero-point Energies -1447.196393 Eh
Sum of electronic and thermal Energies -1447.173417 Eh
Sum of electronic and thermal Enthalpies -1447.172472 Eh
Sum of electronic and thermal Free Energies -1447.252237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3983 -2.3091 0.3048 5.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2583 -138.3994 -153.3165 -1.3844 4.7986 1.6036

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