GENERAL INFO

Title: 000284231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N6O3
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: -1214.83080482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1259 0.6633 -3.7800 4.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2705 -157.7225 -152.5827 -2.0113 3.2413 9.7178

JOB |

Energies

Energy Value Units
SCF Done: -1214.83082184 Eh
Zero-point correction 0.405967 Eh
Thermal correction to Energy 0.431496 Eh
Thermal correction to Enthalpy 0.432440 Eh
Thermal correction to Gibbs Free Energy 0.348352 Eh
Sum of electronic and zero-point Energies -1214.424854 Eh
Sum of electronic and thermal Energies -1214.399326 Eh
Sum of electronic and thermal Enthalpies -1214.398382 Eh
Sum of electronic and thermal Free Energies -1214.482470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0653 -3.2003 -2.1781 4.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1558 -163.5265 -146.4391 -3.4312 0.0314 2.4099

Report data Creative Commons License
This HTML file Creative Commons License