GENERAL INFO

Title: 000286140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25N6OP
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: -1330.17050799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7422 -0.5720 -0.0776 4.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4588 -143.4890 -140.4376 5.4928 -0.5153 -0.3046

JOB |

Energies

Energy Value Units
SCF Done: -1330.17039780 Eh
Zero-point correction 0.394207 Eh
Thermal correction to Energy 0.420237 Eh
Thermal correction to Enthalpy 0.421181 Eh
Thermal correction to Gibbs Free Energy 0.336638 Eh
Sum of electronic and zero-point Energies -1329.776191 Eh
Sum of electronic and thermal Energies -1329.750161 Eh
Sum of electronic and thermal Enthalpies -1329.749217 Eh
Sum of electronic and thermal Free Energies -1329.833760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7636 0.2489 0.2297 4.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0989 -144.7975 -140.5466 -2.9121 0.3411 0.6636

Report data Creative Commons License
This HTML file Creative Commons License