GENERAL INFO

Title: 000196463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -2690.06767080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2353 7.9149 -1.9190 8.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4124 -195.4978 -223.4287 11.8144 17.8520 -9.8359

JOB |

Energies

Energy Value Units
SCF Done: -2690.06760181 Eh
Zero-point correction 0.342035 Eh
Thermal correction to Energy 0.375165 Eh
Thermal correction to Enthalpy 0.376109 Eh
Thermal correction to Gibbs Free Energy 0.277322 Eh
Sum of electronic and zero-point Energies -2689.725567 Eh
Sum of electronic and thermal Energies -2689.692437 Eh
Sum of electronic and thermal Enthalpies -2689.691493 Eh
Sum of electronic and thermal Free Energies -2689.790280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8855 -7.1966 -2.7821 8.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3016 -216.1429 -206.5909 23.0596 -8.4703 10.3156

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