GENERAL INFO

Title: 000273465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3
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: -784.288884450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8163 -0.0117 -0.0824 2.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6953 -106.7248 -116.2406 -5.0782 3.2629 -3.7033

JOB |

Energies

Energy Value Units
SCF Done: -784.288872902 Eh
Zero-point correction 0.317861 Eh
Thermal correction to Energy 0.334264 Eh
Thermal correction to Enthalpy 0.335208 Eh
Thermal correction to Gibbs Free Energy 0.273125 Eh
Sum of electronic and zero-point Energies -783.971012 Eh
Sum of electronic and thermal Energies -783.954609 Eh
Sum of electronic and thermal Enthalpies -783.953665 Eh
Sum of electronic and thermal Free Energies -784.015748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8149 0.1085 0.0132 2.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3192 -106.6329 -116.5740 4.6313 3.8195 2.9479

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