GENERAL INFO

Title: 000057302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 Cl 2 N 2 O 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1806.98353871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1035 0.7150 -3.7036 3.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
102.0615 -124.8071 -132.1292 53.2152 0.4782 -3.4505

JOB |

Energies

Energy Value Units
SCF Done: -1806.98352756 Eh
Zero-point correction 0.473850 Eh
Thermal correction to Energy 0.499413 Eh
Thermal correction to Enthalpy 0.500357 Eh
Thermal correction to Gibbs Free Energy 0.412770 Eh
Sum of electronic and zero-point Energies -1806.509677 Eh
Sum of electronic and thermal Energies -1806.484115 Eh
Sum of electronic and thermal Enthalpies -1806.483171 Eh
Sum of electronic and thermal Free Energies -1806.570758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6921 -0.5913 3.4977 3.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
89.0947 -112.2108 -132.0052 -74.8288 -0.9562 -3.0889

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