GENERAL INFO

Title: 000032730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -2198.05264408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2120 1.6023 -0.4953 1.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2136 -144.1815 -152.0827 -20.0941 -10.1873 -7.4596

JOB |

Energies

Energy Value Units
SCF Done: -2198.05252976 Eh
Zero-point correction 0.326680 Eh
Thermal correction to Energy 0.351100 Eh
Thermal correction to Enthalpy 0.352044 Eh
Thermal correction to Gibbs Free Energy 0.266941 Eh
Sum of electronic and zero-point Energies -2197.725849 Eh
Sum of electronic and thermal Energies -2197.701430 Eh
Sum of electronic and thermal Enthalpies -2197.700486 Eh
Sum of electronic and thermal Free Energies -2197.785589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2146 -1.5404 -0.6626 1.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3084 -137.2050 -148.9334 -3.4149 4.4666 4.1867

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