GENERAL INFO

Title: 000225111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20ClN3
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: -1206.80961993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2421 -0.3631 2.7939 6.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1398 -115.6444 -124.4105 2.5577 3.5473 1.1672

JOB |

Energies

Energy Value Units
SCF Done: -1206.80961981 Eh
Zero-point correction 0.322671 Eh
Thermal correction to Energy 0.342257 Eh
Thermal correction to Enthalpy 0.343201 Eh
Thermal correction to Gibbs Free Energy 0.272228 Eh
Sum of electronic and zero-point Energies -1206.486948 Eh
Sum of electronic and thermal Energies -1206.467363 Eh
Sum of electronic and thermal Enthalpies -1206.466419 Eh
Sum of electronic and thermal Free Energies -1206.537392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2075 -0.2617 2.8810 6.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4963 -115.4402 -124.6565 -0.8356 -3.1103 -0.8312

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