GENERAL INFO

Title: 000223740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22ClN5
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: -1279.32368759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4162 -3.6619 0.0289 5.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7461 -140.9278 -128.0793 -7.1409 0.0418 0.0795

JOB |

Energies

Energy Value Units
SCF Done: -1279.32368492 Eh
Zero-point correction 0.349292 Eh
Thermal correction to Energy 0.371106 Eh
Thermal correction to Enthalpy 0.372050 Eh
Thermal correction to Gibbs Free Energy 0.295092 Eh
Sum of electronic and zero-point Energies -1278.974392 Eh
Sum of electronic and thermal Energies -1278.952579 Eh
Sum of electronic and thermal Enthalpies -1278.951635 Eh
Sum of electronic and thermal Free Energies -1279.028593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5142 -3.5678 -0.0039 5.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8927 -139.1887 -128.0790 7.3440 -0.0122 0.0135

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