GENERAL INFO

Title: 000054007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 Cl 1 N 3 O 1
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: -1323.57491338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2280 1.2538 1.9640 3.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1784 -134.9277 -135.9924 -1.0301 -1.6137 -0.7062

JOB |

Energies

Energy Value Units
SCF Done: -1323.57486414 Eh
Zero-point correction 0.396714 Eh
Thermal correction to Energy 0.420095 Eh
Thermal correction to Enthalpy 0.421040 Eh
Thermal correction to Gibbs Free Energy 0.341115 Eh
Sum of electronic and zero-point Energies -1323.178150 Eh
Sum of electronic and thermal Energies -1323.154769 Eh
Sum of electronic and thermal Enthalpies -1323.153825 Eh
Sum of electronic and thermal Free Energies -1323.233749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1420 -2.3234 -0.6375 3.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8165 -136.4734 -134.8250 1.7045 0.7774 -0.6444

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