GENERAL INFO

Title: 000203486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3
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: -784.273646395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9035 -0.4535 0.3309 3.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6032 -104.8017 -113.3689 6.5975 -4.6330 -4.6940

JOB |

Energies

Energy Value Units
SCF Done: -784.273492552 Eh
Zero-point correction 0.317589 Eh
Thermal correction to Energy 0.334743 Eh
Thermal correction to Enthalpy 0.335687 Eh
Thermal correction to Gibbs Free Energy 0.269593 Eh
Sum of electronic and zero-point Energies -783.955903 Eh
Sum of electronic and thermal Energies -783.938749 Eh
Sum of electronic and thermal Enthalpies -783.937805 Eh
Sum of electronic and thermal Free Energies -784.003899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9431 0.0518 -0.0513 3.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3315 -101.4815 -115.3819 -0.1113 -0.8699 -0.4868

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