GENERAL INFO

Title: 000252711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N4O6
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: -1367.59172908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6842 1.1728 1.7044 11.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9023 -168.2648 -169.9855 14.3378 -6.0198 8.2978

JOB |

Energies

Energy Value Units
SCF Done: -1367.59162051 Eh
Zero-point correction 0.387439 Eh
Thermal correction to Energy 0.415246 Eh
Thermal correction to Enthalpy 0.416190 Eh
Thermal correction to Gibbs Free Energy 0.323418 Eh
Sum of electronic and zero-point Energies -1367.204182 Eh
Sum of electronic and thermal Energies -1367.176375 Eh
Sum of electronic and thermal Enthalpies -1367.175431 Eh
Sum of electronic and thermal Free Energies -1367.268203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6379 0.7088 2.2042 11.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4064 -171.4833 -166.3575 15.8496 -2.0042 7.4565

Report data Creative Commons License
This HTML file Creative Commons License