GENERAL INFO

Title: 000032711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Cl 3 N 5
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: -2276.55636753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1356 -5.2750 2.2884 7.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4750 -167.1177 -164.7678 -1.4535 10.1815 -0.8511

JOB |

Energies

Energy Value Units
SCF Done: -2276.55636207 Eh
Zero-point correction 0.382717 Eh
Thermal correction to Energy 0.410548 Eh
Thermal correction to Enthalpy 0.411493 Eh
Thermal correction to Gibbs Free Energy 0.320318 Eh
Sum of electronic and zero-point Energies -2276.173646 Eh
Sum of electronic and thermal Energies -2276.145814 Eh
Sum of electronic and thermal Enthalpies -2276.144870 Eh
Sum of electronic and thermal Free Energies -2276.236044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0328 -5.3614 2.2711 7.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6788 -162.9576 -164.5329 -0.5773 10.0821 -1.9116

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