GENERAL INFO

Title: 000272333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N2O10P2
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: -2169.92908659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5094 5.8356 0.9620 6.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.9477 -173.1029 -201.8247 8.7041 11.1193 -2.1855

JOB |

Energies

Energy Value Units
SCF Done: -2169.92898929 Eh
Zero-point correction 0.473259 Eh
Thermal correction to Energy 0.507858 Eh
Thermal correction to Enthalpy 0.508802 Eh
Thermal correction to Gibbs Free Energy 0.403514 Eh
Sum of electronic and zero-point Energies -2169.455730 Eh
Sum of electronic and thermal Energies -2169.421131 Eh
Sum of electronic and thermal Enthalpies -2169.420187 Eh
Sum of electronic and thermal Free Energies -2169.525476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7549 -5.7415 1.1039 6.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.3619 -173.6330 -202.6813 11.5331 -13.3853 1.7699

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