GENERAL INFO

Title: 000209042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1016.19233451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0220 0.5108 1.4398 1.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7176 -135.0674 -145.2671 -1.6952 -8.7489 0.6526

JOB |

Energies

Energy Value Units
SCF Done: -1016.19236422 Eh
Zero-point correction 0.417808 Eh
Thermal correction to Energy 0.440779 Eh
Thermal correction to Enthalpy 0.441723 Eh
Thermal correction to Gibbs Free Energy 0.361228 Eh
Sum of electronic and zero-point Energies -1015.774557 Eh
Sum of electronic and thermal Energies -1015.751585 Eh
Sum of electronic and thermal Enthalpies -1015.750641 Eh
Sum of electronic and thermal Free Energies -1015.831137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1028 1.4279 0.5323 1.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3783 -139.8746 -141.6296 -6.5008 -3.6683 -6.4661

Report data Creative Commons License
This HTML file Creative Commons License