GENERAL INFO

Title: 000207560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 5 O 1
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: -1047.32055827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3612 0.2691 -0.4937 4.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4201 -126.4563 -147.6105 -3.0937 -4.3545 1.2700

JOB |

Energies

Energy Value Units
SCF Done: -1047.32056362 Eh
Zero-point correction 0.389518 Eh
Thermal correction to Energy 0.411920 Eh
Thermal correction to Enthalpy 0.412864 Eh
Thermal correction to Gibbs Free Energy 0.332815 Eh
Sum of electronic and zero-point Energies -1046.931045 Eh
Sum of electronic and thermal Energies -1046.908644 Eh
Sum of electronic and thermal Enthalpies -1046.907699 Eh
Sum of electronic and thermal Free Energies -1046.987749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3648 -0.2658 0.4619 4.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7018 -126.4718 -147.5422 3.0378 4.6640 1.3529

Report data Creative Commons License
This HTML file Creative Commons License