GENERAL INFO

Title: 000040850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -630.863835519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3712 2.1612 0.4155 2.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5724 -81.0669 -91.8680 4.0803 -1.2642 0.2015

JOB |

Energies

Energy Value Units
SCF Done: -630.863807731 Eh
Zero-point correction 0.271394 Eh
Thermal correction to Energy 0.286460 Eh
Thermal correction to Enthalpy 0.287404 Eh
Thermal correction to Gibbs Free Energy 0.227374 Eh
Sum of electronic and zero-point Energies -630.592414 Eh
Sum of electronic and thermal Energies -630.577348 Eh
Sum of electronic and thermal Enthalpies -630.576404 Eh
Sum of electronic and thermal Free Energies -630.636433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2801 -2.2176 -0.4092 2.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9030 -81.6128 -91.8782 -4.3409 1.1408 0.1836

Report data Creative Commons License
This HTML file Creative Commons License