GENERAL INFO

Title: 000027330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 Cl 2 N 2 O 3
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: -1917.22290440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6547 -0.8549 2.2083 3.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2034 -155.7025 -161.7976 -6.8195 -0.5270 -0.5169

JOB |

Energies

Energy Value Units
SCF Done: -1917.22290687 Eh
Zero-point correction 0.407776 Eh
Thermal correction to Energy 0.435800 Eh
Thermal correction to Enthalpy 0.436744 Eh
Thermal correction to Gibbs Free Energy 0.343865 Eh
Sum of electronic and zero-point Energies -1916.815130 Eh
Sum of electronic and thermal Energies -1916.787107 Eh
Sum of electronic and thermal Enthalpies -1916.786163 Eh
Sum of electronic and thermal Free Energies -1916.879041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6060 -1.7665 -1.6561 3.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3769 -155.6078 -160.6379 6.6956 -1.8926 -1.2373

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