GENERAL INFO

Title: 000032665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 Cl 3 N 4
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: -2262.94152680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4589 -3.4187 0.0874 5.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9293 -171.1421 -166.5220 -19.2751 0.1848 -0.0177

JOB |

Energies

Energy Value Units
SCF Done: -2262.94138530 Eh
Zero-point correction 0.439204 Eh
Thermal correction to Energy 0.466994 Eh
Thermal correction to Enthalpy 0.467938 Eh
Thermal correction to Gibbs Free Energy 0.374891 Eh
Sum of electronic and zero-point Energies -2262.502182 Eh
Sum of electronic and thermal Energies -2262.474391 Eh
Sum of electronic and thermal Enthalpies -2262.473447 Eh
Sum of electronic and thermal Free Energies -2262.566494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6087 3.2136 -0.0874 5.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6193 -167.4507 -166.5212 14.8969 -0.1366 -0.0531

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