GENERAL INFO

Title: 000161473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 3 O 8 P 1
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: -1727.25156747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3485 0.7177 -5.0771 6.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6659 -172.7151 -159.9243 26.1748 -1.4248 -5.8365

JOB |

Energies

Energy Value Units
SCF Done: -1727.25141379 Eh
Zero-point correction 0.358926 Eh
Thermal correction to Energy 0.387702 Eh
Thermal correction to Enthalpy 0.388646 Eh
Thermal correction to Gibbs Free Energy 0.295854 Eh
Sum of electronic and zero-point Energies -1726.892488 Eh
Sum of electronic and thermal Energies -1726.863712 Eh
Sum of electronic and thermal Enthalpies -1726.862768 Eh
Sum of electronic and thermal Free Energies -1726.955559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6736 4.4336 1.9252 6.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8537 -155.2130 -167.2817 -19.6409 15.4071 2.2521

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