GENERAL INFO

Title: 000032406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -783.101886333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3655 1.9004 0.0021 3.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9798 -110.7497 -111.2909 7.7500 6.2350 -4.0681

JOB |

Energies

Energy Value Units
SCF Done: -783.101872647 Eh
Zero-point correction 0.296011 Eh
Thermal correction to Energy 0.312201 Eh
Thermal correction to Enthalpy 0.313145 Eh
Thermal correction to Gibbs Free Energy 0.251697 Eh
Sum of electronic and zero-point Energies -782.805862 Eh
Sum of electronic and thermal Energies -782.789672 Eh
Sum of electronic and thermal Enthalpies -782.788727 Eh
Sum of electronic and thermal Free Energies -782.850176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3942 1.8374 -0.3081 3.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1696 -109.3244 -113.0177 -5.8854 6.9791 3.8189

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