GENERAL INFO

Title: 000205878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClN2O
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: -1149.36623888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6959 -1.8621 1.5932 3.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8446 -109.6855 -105.6722 24.7948 -4.7008 0.8054

JOB |

Energies

Energy Value Units
SCF Done: -1149.36611341 Eh
Zero-point correction 0.278422 Eh
Thermal correction to Energy 0.294726 Eh
Thermal correction to Enthalpy 0.295670 Eh
Thermal correction to Gibbs Free Energy 0.232536 Eh
Sum of electronic and zero-point Energies -1149.087692 Eh
Sum of electronic and thermal Energies -1149.071388 Eh
Sum of electronic and thermal Enthalpies -1149.070444 Eh
Sum of electronic and thermal Free Energies -1149.133577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6922 1.4808 1.9567 3.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2508 -109.0529 -106.3289 23.7934 9.4512 -1.9986

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