GENERAL INFO

Title: 000296128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N6O4
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: -1330.44576664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5209 1.2085 -2.5110 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7377 -172.9718 -158.1093 -5.8578 -2.5719 13.7430

JOB |

Energies

Energy Value Units
SCF Done: -1330.44564265 Eh
Zero-point correction 0.461770 Eh
Thermal correction to Energy 0.490118 Eh
Thermal correction to Enthalpy 0.491062 Eh
Thermal correction to Gibbs Free Energy 0.398771 Eh
Sum of electronic and zero-point Energies -1329.983872 Eh
Sum of electronic and thermal Energies -1329.955524 Eh
Sum of electronic and thermal Enthalpies -1329.954580 Eh
Sum of electronic and thermal Free Energies -1330.046871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3160 1.1432 2.7308 3.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1681 -170.4686 -162.0359 4.6440 -2.7854 -15.3620

Report data Creative Commons License
This HTML file Creative Commons License