GENERAL INFO

Title: 000276059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26ClN3O2
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: -1360.65386298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0280 -1.5242 -1.0630 2.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0464 -131.1019 -143.7194 7.8942 -5.0246 0.0835

JOB |

Energies

Energy Value Units
SCF Done: -1360.65361320 Eh
Zero-point correction 0.401284 Eh
Thermal correction to Energy 0.422827 Eh
Thermal correction to Enthalpy 0.423771 Eh
Thermal correction to Gibbs Free Energy 0.349383 Eh
Sum of electronic and zero-point Energies -1360.252329 Eh
Sum of electronic and thermal Energies -1360.230786 Eh
Sum of electronic and thermal Enthalpies -1360.229842 Eh
Sum of electronic and thermal Free Energies -1360.304230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9072 1.5394 1.1487 2.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9627 -130.9626 -144.8340 -8.1071 3.3918 0.6094

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