GENERAL INFO

Title: 000284235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N6O
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: -1178.73361307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8120 1.8399 2.5233 3.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4284 -154.0878 -155.7429 14.3953 -15.4580 7.6245

JOB |

Energies

Energy Value Units
SCF Done: -1178.73358676 Eh
Zero-point correction 0.413719 Eh
Thermal correction to Energy 0.439613 Eh
Thermal correction to Enthalpy 0.440557 Eh
Thermal correction to Gibbs Free Energy 0.354531 Eh
Sum of electronic and zero-point Energies -1178.319867 Eh
Sum of electronic and thermal Energies -1178.293974 Eh
Sum of electronic and thermal Enthalpies -1178.293030 Eh
Sum of electronic and thermal Free Energies -1178.379056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6640 -1.5622 2.7980 3.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1468 -155.8263 -152.1960 16.4531 13.6145 -6.4666

Report data Creative Commons License
This HTML file Creative Commons License