GENERAL INFO

Title: 000257743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N2O6P2
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: -1751.57842351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 7.8327 0.2287 7.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1855 -157.8830 -161.6217 -0.9132 29.9535 0.1949

JOB |

Energies

Energy Value Units
SCF Done: -1751.57840507 Eh
Zero-point correction 0.379893 Eh
Thermal correction to Energy 0.403777 Eh
Thermal correction to Enthalpy 0.404721 Eh
Thermal correction to Gibbs Free Energy 0.324202 Eh
Sum of electronic and zero-point Energies -1751.198513 Eh
Sum of electronic and thermal Energies -1751.174628 Eh
Sum of electronic and thermal Enthalpies -1751.173684 Eh
Sum of electronic and thermal Free Energies -1751.254203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0082 -0.0685 7.8359 7.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5282 -162.2874 -159.0504 -29.6128 -0.1804 0.0283

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