GENERAL INFO

Title: 000232597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30N2O
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: -925.495025429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3053 -0.8801 3.1311 3.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5571 -131.8936 -132.3007 -4.7482 -2.6051 2.0132

JOB |

Energies

Energy Value Units
SCF Done: -925.495058273 Eh
Zero-point correction 0.456211 Eh
Thermal correction to Energy 0.479371 Eh
Thermal correction to Enthalpy 0.480316 Eh
Thermal correction to Gibbs Free Energy 0.401290 Eh
Sum of electronic and zero-point Energies -925.038847 Eh
Sum of electronic and thermal Energies -925.015687 Eh
Sum of electronic and thermal Enthalpies -925.014743 Eh
Sum of electronic and thermal Free Energies -925.093768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3480 1.9133 -2.6243 3.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8334 -133.0230 -131.1005 3.3305 4.3928 1.9697

Report data Creative Commons License
This HTML file Creative Commons License