GENERAL INFO

Title: 000068669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 8 O 1 P 1
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: -1321.69346854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0955 -1.9573 0.4015 3.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2448 -111.0788 -128.3239 16.8943 -2.1806 1.2508

JOB |

Energies

Energy Value Units
SCF Done: -1321.69343869 Eh
Zero-point correction 0.319527 Eh
Thermal correction to Energy 0.342893 Eh
Thermal correction to Enthalpy 0.343837 Eh
Thermal correction to Gibbs Free Energy 0.264988 Eh
Sum of electronic and zero-point Energies -1321.373911 Eh
Sum of electronic and thermal Energies -1321.350546 Eh
Sum of electronic and thermal Enthalpies -1321.349602 Eh
Sum of electronic and thermal Free Energies -1321.428450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9803 -2.0660 -0.6472 3.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5446 -112.6136 -128.8503 -19.1520 -4.6886 -2.1193

Report data Creative Commons License
This HTML file Creative Commons License