GENERAL INFO

Title: 000218411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N6O
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: -1063.35209251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8530 6.5475 2.0287 7.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1346 -140.5338 -144.7604 -12.2609 -10.2063 0.7878

JOB |

Energies

Energy Value Units
SCF Done: -1063.35204680 Eh
Zero-point correction 0.377760 Eh
Thermal correction to Energy 0.400016 Eh
Thermal correction to Enthalpy 0.400960 Eh
Thermal correction to Gibbs Free Energy 0.321358 Eh
Sum of electronic and zero-point Energies -1062.974287 Eh
Sum of electronic and thermal Energies -1062.952031 Eh
Sum of electronic and thermal Enthalpies -1062.951087 Eh
Sum of electronic and thermal Free Energies -1063.030689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8023 -6.7989 -1.0707 7.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6132 -139.7531 -144.6472 -16.1305 4.6678 0.3858

Report data Creative Commons License
This HTML file Creative Commons License