GENERAL INFO

Title: 000267771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164935
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: -1279.29946637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1418 4.0829 -0.1766 6.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7756 -121.1496 -129.4643 8.0469 4.6896 0.1752

JOB |

Energies

Energy Value Units
SCF Done: -1279.29947187 Eh
Zero-point correction 0.348780 Eh
Thermal correction to Energy 0.369769 Eh
Thermal correction to Enthalpy 0.370714 Eh
Thermal correction to Gibbs Free Energy 0.296213 Eh
Sum of electronic and zero-point Energies -1278.950692 Eh
Sum of electronic and thermal Energies -1278.929703 Eh
Sum of electronic and thermal Enthalpies -1278.928758 Eh
Sum of electronic and thermal Free Energies -1279.003259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5592 3.4757 -0.3862 6.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2692 -118.7942 -129.6885 5.2045 4.6977 -0.7265

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