GENERAL INFO

Title: 000145738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1705.43662114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8013 1.8922 3.0628 5.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2223 -138.7512 -134.8362 6.6423 -2.5062 1.9606

JOB |

Energies

Energy Value Units
SCF Done: -1705.43661841 Eh
Zero-point correction 0.342219 Eh
Thermal correction to Energy 0.363937 Eh
Thermal correction to Enthalpy 0.364881 Eh
Thermal correction to Gibbs Free Energy 0.287118 Eh
Sum of electronic and zero-point Energies -1705.094400 Eh
Sum of electronic and thermal Energies -1705.072682 Eh
Sum of electronic and thermal Enthalpies -1705.071737 Eh
Sum of electronic and thermal Free Energies -1705.149500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5350 -3.4180 -1.7994 5.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7726 -137.5857 -136.7806 2.0211 4.2601 1.9054

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