GENERAL INFO

Title: 000217464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25Cl2N3
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: -1822.00144979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6773 -1.1956 1.7271 2.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1344 -161.9206 -158.3409 3.4728 4.6165 -0.6357

JOB |

Energies

Energy Value Units
SCF Done: -1822.00140055 Eh
Zero-point correction 0.407033 Eh
Thermal correction to Energy 0.430023 Eh
Thermal correction to Enthalpy 0.430967 Eh
Thermal correction to Gibbs Free Energy 0.350606 Eh
Sum of electronic and zero-point Energies -1821.594367 Eh
Sum of electronic and thermal Energies -1821.571378 Eh
Sum of electronic and thermal Enthalpies -1821.570434 Eh
Sum of electronic and thermal Free Energies -1821.650794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6725 -1.0564 1.8177 2.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9237 -161.3115 -157.9135 2.5973 1.8263 -0.2048

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