GENERAL INFO

Title: 000217123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13ClN2
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: -919.574312735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0859 1.3479 0.4846 2.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8219 -76.9027 -79.2957 0.3646 -0.7593 -0.1759

JOB |

Energies

Energy Value Units
SCF Done: -919.574284503 Eh
Zero-point correction 0.205527 Eh
Thermal correction to Energy 0.217975 Eh
Thermal correction to Enthalpy 0.218920 Eh
Thermal correction to Gibbs Free Energy 0.166204 Eh
Sum of electronic and zero-point Energies -919.368757 Eh
Sum of electronic and thermal Energies -919.356309 Eh
Sum of electronic and thermal Enthalpies -919.355365 Eh
Sum of electronic and thermal Free Energies -919.408080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0736 -1.3097 0.6233 2.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9547 -76.3244 -79.4329 1.1486 0.8305 -0.0125

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