GENERAL INFO

Title: 000194248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 11 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: -2237.92681079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6795 -2.6394 1.5057 6.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0004 -204.7350 -203.8211 6.3736 6.6886 11.6140

JOB |

Energies

Energy Value Units
SCF Done: -2237.92666875 Eh
Zero-point correction 0.337747 Eh
Thermal correction to Energy 0.370380 Eh
Thermal correction to Enthalpy 0.371324 Eh
Thermal correction to Gibbs Free Energy 0.272695 Eh
Sum of electronic and zero-point Energies -2237.588922 Eh
Sum of electronic and thermal Energies -2237.556289 Eh
Sum of electronic and thermal Enthalpies -2237.555345 Eh
Sum of electronic and thermal Free Energies -2237.653974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1018 -3.4053 1.9703 6.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3013 -208.7373 -198.8194 2.2999 7.7012 11.3168

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