GENERAL INFO

Title: 000293456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21ClN2O
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: -1227.92312265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2607 -2.5960 -0.3771 2.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8227 -122.4152 -126.3328 6.0258 2.8016 -3.6612

JOB |

Energies

Energy Value Units
SCF Done: -1227.92309461 Eh
Zero-point correction 0.335733 Eh
Thermal correction to Energy 0.355062 Eh
Thermal correction to Enthalpy 0.356006 Eh
Thermal correction to Gibbs Free Energy 0.285261 Eh
Sum of electronic and zero-point Energies -1227.587361 Eh
Sum of electronic and thermal Energies -1227.568033 Eh
Sum of electronic and thermal Enthalpies -1227.567088 Eh
Sum of electronic and thermal Free Energies -1227.637833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0898 2.4555 0.9544 2.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8718 -126.4459 -122.3682 9.0504 0.4046 3.0516

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