GENERAL INFO

Title: 000046218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Cl 1 N 3
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: -1014.08069094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7922 -1.4336 1.4097 3.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3661 -84.7590 -85.0780 -4.4310 -1.5877 -2.6999

JOB |

Energies

Energy Value Units
SCF Done: -1014.08067792 Eh
Zero-point correction 0.248342 Eh
Thermal correction to Energy 0.263879 Eh
Thermal correction to Enthalpy 0.264823 Eh
Thermal correction to Gibbs Free Energy 0.202868 Eh
Sum of electronic and zero-point Energies -1013.832335 Eh
Sum of electronic and thermal Energies -1013.816799 Eh
Sum of electronic and thermal Enthalpies -1013.815855 Eh
Sum of electronic and thermal Free Energies -1013.877810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0126 -1.3061 1.0292 3.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5349 -81.9467 -86.4406 0.3286 -2.4704 -1.6007

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