GENERAL INFO

Title: 000115950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 4 O 2
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: -1068.30104534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1948 -0.1062 1.5837 2.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7913 -135.0217 -134.1956 -6.8073 -16.4199 2.1012

JOB |

Energies

Energy Value Units
SCF Done: -1068.30104926 Eh
Zero-point correction 0.395970 Eh
Thermal correction to Energy 0.419257 Eh
Thermal correction to Enthalpy 0.420201 Eh
Thermal correction to Gibbs Free Energy 0.341236 Eh
Sum of electronic and zero-point Energies -1067.905079 Eh
Sum of electronic and thermal Energies -1067.881792 Eh
Sum of electronic and thermal Enthalpies -1067.880848 Eh
Sum of electronic and thermal Free Energies -1067.959813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1461 1.3121 -1.0056 2.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4552 -133.3785 -136.4550 18.1293 0.1882 -0.6328

Report data Creative Commons License
This HTML file Creative Commons License