GENERAL INFO

Title: 000105276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86823
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: -784.279223275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1446 0.8835 0.1173 4.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8466 -100.9832 -119.4390 1.4995 1.3939 0.6370

JOB |

Energies

Energy Value Units
SCF Done: -784.279133444 Eh
Zero-point correction 0.312110 Eh
Thermal correction to Energy 0.331378 Eh
Thermal correction to Enthalpy 0.332323 Eh
Thermal correction to Gibbs Free Energy 0.263662 Eh
Sum of electronic and zero-point Energies -783.967023 Eh
Sum of electronic and thermal Energies -783.947755 Eh
Sum of electronic and thermal Enthalpies -783.946811 Eh
Sum of electronic and thermal Free Energies -784.015472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0598 -1.2194 0.0109 4.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6334 -100.5302 -119.4954 -3.9495 -0.0839 0.0665

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