GENERAL INFO

Title: 000073862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 22 N 2 O 5 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: -1484.98771081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7033 1.8608 3.1730 4.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3952 -118.2409 -114.0928 6.1621 -6.3127 7.1799

JOB |

Energies

Energy Value Units
SCF Done: -1484.98768967 Eh
Zero-point correction 0.314517 Eh
Thermal correction to Energy 0.339177 Eh
Thermal correction to Enthalpy 0.340121 Eh
Thermal correction to Gibbs Free Energy 0.257347 Eh
Sum of electronic and zero-point Energies -1484.673172 Eh
Sum of electronic and thermal Energies -1484.648513 Eh
Sum of electronic and thermal Enthalpies -1484.647569 Eh
Sum of electronic and thermal Free Energies -1484.730342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3894 -3.5838 -1.2870 4.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1209 -109.9020 -123.4007 -0.7148 8.6844 2.4103

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