GENERAL INFO

Title: 000256918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H32N2O6P2
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: -1908.61658595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0014 -7.9250 7.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7789 -206.0385 -182.8003 20.2723 -0.0013 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1908.61658404 Eh
Zero-point correction 0.493016 Eh
Thermal correction to Energy 0.521091 Eh
Thermal correction to Enthalpy 0.522035 Eh
Thermal correction to Gibbs Free Energy 0.433490 Eh
Sum of electronic and zero-point Energies -1908.123568 Eh
Sum of electronic and thermal Energies -1908.095493 Eh
Sum of electronic and thermal Enthalpies -1908.094549 Eh
Sum of electronic and thermal Free Energies -1908.183094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0014 7.9250 7.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4695 -205.3485 -182.1007 -21.3769 -0.0020 -0.0025

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