GENERAL INFO

Title: 000032729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19387
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: -2198.05143786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5443 6.4481 0.9280 6.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8883 -156.6597 -149.6515 7.8734 3.7466 -1.5798

JOB |

Energies

Energy Value Units
SCF Done: -2198.05136374 Eh
Zero-point correction 0.326389 Eh
Thermal correction to Energy 0.350815 Eh
Thermal correction to Enthalpy 0.351759 Eh
Thermal correction to Gibbs Free Energy 0.269005 Eh
Sum of electronic and zero-point Energies -2197.724975 Eh
Sum of electronic and thermal Energies -2197.700549 Eh
Sum of electronic and thermal Enthalpies -2197.699604 Eh
Sum of electronic and thermal Free Energies -2197.782359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1682 6.8418 -0.8570 6.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8665 -165.2549 -149.4008 -15.1702 2.2881 2.2412

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