GENERAL INFO

Title: 000118357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Cl 2 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1707.02327065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4104 -7.7884 0.4669 7.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3382 -104.4938 -135.9540 -13.8936 -0.9940 -4.1257

JOB |

Energies

Energy Value Units
SCF Done: -1707.02321943 Eh
Zero-point correction 0.375211 Eh
Thermal correction to Energy 0.398053 Eh
Thermal correction to Enthalpy 0.398997 Eh
Thermal correction to Gibbs Free Energy 0.320749 Eh
Sum of electronic and zero-point Energies -1706.648009 Eh
Sum of electronic and thermal Energies -1706.625167 Eh
Sum of electronic and thermal Enthalpies -1706.624222 Eh
Sum of electronic and thermal Free Energies -1706.702471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4025 8.8561 -0.1961 9.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5999 -96.5259 -136.8292 11.3133 0.3589 -1.9688

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