GENERAL INFO

Title: 000053892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35079
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: -1323.57518857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7413 4.4399 3.5210 5.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9828 -134.2941 -137.9248 18.0219 11.8239 -2.2491

JOB |

Energies

Energy Value Units
SCF Done: -1323.57513774 Eh
Zero-point correction 0.396543 Eh
Thermal correction to Energy 0.419901 Eh
Thermal correction to Enthalpy 0.420845 Eh
Thermal correction to Gibbs Free Energy 0.341115 Eh
Sum of electronic and zero-point Energies -1323.178594 Eh
Sum of electronic and thermal Energies -1323.155237 Eh
Sum of electronic and thermal Enthalpies -1323.154293 Eh
Sum of electronic and thermal Free Energies -1323.234022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9816 5.5870 -0.0294 5.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4105 -134.3475 -134.5416 -21.1655 -1.4507 0.9083

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