GENERAL INFO

Title: 000051708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 5
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: -1010.15647546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5001 5.8927 2.2803 6.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8969 -144.1411 -142.8907 29.7768 16.7194 0.4909

JOB |

Energies

Energy Value Units
SCF Done: -1010.15640799 Eh
Zero-point correction 0.389173 Eh
Thermal correction to Energy 0.410810 Eh
Thermal correction to Enthalpy 0.411754 Eh
Thermal correction to Gibbs Free Energy 0.334363 Eh
Sum of electronic and zero-point Energies -1009.767235 Eh
Sum of electronic and thermal Energies -1009.745598 Eh
Sum of electronic and thermal Enthalpies -1009.744654 Eh
Sum of electronic and thermal Free Energies -1009.822045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6970 6.1809 -1.2171 6.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9569 -145.9165 -143.9491 33.2954 -1.5350 1.7699

Report data Creative Commons License
This HTML file Creative Commons License