GENERAL INFO

Title: 000216544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N6O4
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: -1404.09965570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0143 -3.0199 0.4277 3.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4843 -171.5423 -173.7006 -14.1987 3.5878 -6.3502

JOB |

Energies

Energy Value Units
SCF Done: -1404.09960106 Eh
Zero-point correction 0.429995 Eh
Thermal correction to Energy 0.456716 Eh
Thermal correction to Enthalpy 0.457660 Eh
Thermal correction to Gibbs Free Energy 0.368749 Eh
Sum of electronic and zero-point Energies -1403.669606 Eh
Sum of electronic and thermal Energies -1403.642885 Eh
Sum of electronic and thermal Enthalpies -1403.641941 Eh
Sum of electronic and thermal Free Energies -1403.730852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9914 -0.5199 3.0203 3.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5810 -177.1574 -168.2641 -0.8723 14.0614 4.9732

Report data Creative Commons License
This HTML file Creative Commons License