GENERAL INFO

Title: 000182586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -902.384568458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4747 -1.0091 -4.2364 4.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2025 -113.4651 -120.3374 -0.4733 -14.2343 -3.1156

JOB |

Energies

Energy Value Units
SCF Done: -902.384569971 Eh
Zero-point correction 0.412275 Eh
Thermal correction to Energy 0.434843 Eh
Thermal correction to Enthalpy 0.435787 Eh
Thermal correction to Gibbs Free Energy 0.360935 Eh
Sum of electronic and zero-point Energies -901.972295 Eh
Sum of electronic and thermal Energies -901.949727 Eh
Sum of electronic and thermal Enthalpies -901.948783 Eh
Sum of electronic and thermal Free Energies -902.023635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0123 0.6736 -4.2696 4.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7391 -113.1076 -122.2637 0.7065 12.4602 2.7555

Report data Creative Commons License
This HTML file Creative Commons License