GENERAL INFO

Title: 000237741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27ClN2O
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: -1307.58357963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6576 -1.3038 0.5759 4.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9819 -148.2879 -137.5011 0.8563 2.0422 -5.5539

JOB |

Energies

Energy Value Units
SCF Done: -1307.58355903 Eh
Zero-point correction 0.409003 Eh
Thermal correction to Energy 0.432984 Eh
Thermal correction to Enthalpy 0.433928 Eh
Thermal correction to Gibbs Free Energy 0.353920 Eh
Sum of electronic and zero-point Energies -1307.174556 Eh
Sum of electronic and thermal Energies -1307.150575 Eh
Sum of electronic and thermal Enthalpies -1307.149631 Eh
Sum of electronic and thermal Free Energies -1307.229639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4117 1.6902 1.1862 4.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4889 -145.4955 -137.8228 6.2959 1.0420 -6.2228

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