GENERAL INFO

Title: 000194468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -745.048817482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6365 4.2384 -2.5200 5.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2311 -99.2106 -110.9656 5.2412 -15.7689 6.7806

JOB |

Energies

Energy Value Units
SCF Done: -745.048773813 Eh
Zero-point correction 0.288615 Eh
Thermal correction to Energy 0.304921 Eh
Thermal correction to Enthalpy 0.305865 Eh
Thermal correction to Gibbs Free Energy 0.242465 Eh
Sum of electronic and zero-point Energies -744.760159 Eh
Sum of electronic and thermal Energies -744.743853 Eh
Sum of electronic and thermal Enthalpies -744.742909 Eh
Sum of electronic and thermal Free Energies -744.806308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1383 4.4431 2.6359 5.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7421 -101.4429 -110.4774 -6.0982 -15.0059 -8.6052

Report data Creative Commons License
This HTML file Creative Commons License