GENERAL INFO

Title: 000198737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1054.21933375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3201 10.4792 0.5198 10.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0399 -175.2933 -155.2609 9.8518 5.7909 -3.6082

JOB |

Energies

Energy Value Units
SCF Done: -1054.21940275 Eh
Zero-point correction 0.421413 Eh
Thermal correction to Energy 0.446352 Eh
Thermal correction to Enthalpy 0.447296 Eh
Thermal correction to Gibbs Free Energy 0.365633 Eh
Sum of electronic and zero-point Energies -1053.797990 Eh
Sum of electronic and thermal Energies -1053.773051 Eh
Sum of electronic and thermal Enthalpies -1053.772106 Eh
Sum of electronic and thermal Free Energies -1053.853770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2862 -10.4802 0.5733 10.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5720 -176.7923 -155.7168 9.7817 -1.7096 4.1674

Report data Creative Commons License
This HTML file Creative Commons License