GENERAL INFO

Title: 000255760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N6O2
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: -1214.68709994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4389 -6.0333 1.5613 6.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9803 -142.9715 -162.2800 -11.5124 5.5469 -0.7624

JOB |

Energies

Energy Value Units
SCF Done: -1214.68707554 Eh
Zero-point correction 0.394784 Eh
Thermal correction to Energy 0.418877 Eh
Thermal correction to Enthalpy 0.419821 Eh
Thermal correction to Gibbs Free Energy 0.339966 Eh
Sum of electronic and zero-point Energies -1214.292291 Eh
Sum of electronic and thermal Energies -1214.268198 Eh
Sum of electronic and thermal Enthalpies -1214.267254 Eh
Sum of electronic and thermal Free Energies -1214.347109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5271 -6.0538 -0.2260 6.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6345 -141.2464 -161.3745 5.4847 -0.1454 -1.3377

Report data Creative Commons License
This HTML file Creative Commons License