GENERAL INFO

Title: 000196535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 2 O 15 P 3
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: -2768.56832345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2056 3.5675 -3.6662 5.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2541 -213.4540 -234.1789 8.3511 -11.8428 13.4776

JOB |

Energies

Energy Value Units
SCF Done: -2768.56803880 Eh
Zero-point correction 0.395854 Eh
Thermal correction to Energy 0.431984 Eh
Thermal correction to Enthalpy 0.432928 Eh
Thermal correction to Gibbs Free Energy 0.327223 Eh
Sum of electronic and zero-point Energies -2768.172185 Eh
Sum of electronic and thermal Energies -2768.136055 Eh
Sum of electronic and thermal Enthalpies -2768.135110 Eh
Sum of electronic and thermal Free Energies -2768.240815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0042 4.4821 2.5572 5.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4745 -221.9903 -227.0437 -5.4992 -8.7865 -17.2770

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