GENERAL INFO

Title: 000254156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N3O10P
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: -1727.44677569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3432 -0.7886 -2.0530 3.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1372 -154.8713 -181.3442 13.1989 -7.9830 15.1859

JOB |

Energies

Energy Value Units
SCF Done: -1727.44671074 Eh
Zero-point correction 0.381728 Eh
Thermal correction to Energy 0.413253 Eh
Thermal correction to Enthalpy 0.414198 Eh
Thermal correction to Gibbs Free Energy 0.315074 Eh
Sum of electronic and zero-point Energies -1727.064983 Eh
Sum of electronic and thermal Energies -1727.033457 Eh
Sum of electronic and thermal Enthalpies -1727.032513 Eh
Sum of electronic and thermal Free Energies -1727.131636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5837 -1.9733 -1.9823 3.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7216 -162.8187 -183.6283 4.7880 -1.0691 15.4559

Report data Creative Commons License
This HTML file Creative Commons License