GENERAL INFO

Title: 000193665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 15 P 2
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: -2542.05403020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1747 -0.6808 4.8788 5.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.1670 -204.8750 -253.0714 2.7163 -1.8047 -6.2481

JOB |

Energies

Energy Value Units
SCF Done: -2542.05404389 Eh
Zero-point correction 0.425333 Eh
Thermal correction to Energy 0.461647 Eh
Thermal correction to Enthalpy 0.462591 Eh
Thermal correction to Gibbs Free Energy 0.355147 Eh
Sum of electronic and zero-point Energies -2541.628711 Eh
Sum of electronic and thermal Energies -2541.592397 Eh
Sum of electronic and thermal Enthalpies -2541.591453 Eh
Sum of electronic and thermal Free Energies -2541.698897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3533 3.8917 0.5016 5.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5185 -236.6946 -218.0705 0.0930 -5.6555 -22.1455

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