GENERAL INFO

Title: 000130927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 6 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: -2535.22445878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.7217 -1.8556 7.5650 21.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.6937 -224.5523 -224.6882 45.6375 20.8106 3.5456

JOB |

Energies

Energy Value Units
SCF Done: -2535.22456316 Eh
Zero-point correction 0.421033 Eh
Thermal correction to Energy 0.457207 Eh
Thermal correction to Enthalpy 0.458152 Eh
Thermal correction to Gibbs Free Energy 0.352602 Eh
Sum of electronic and zero-point Energies -2534.803530 Eh
Sum of electronic and thermal Energies -2534.767356 Eh
Sum of electronic and thermal Enthalpies -2534.766412 Eh
Sum of electronic and thermal Free Energies -2534.871961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9789 7.5710 5.6629 21.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3149 -269.3120 -226.9805 61.9190 6.2298 4.3050

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