GENERAL INFO

Title: 000266736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N2O6P
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: -1215.88004254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5408 5.6757 2.9151 9.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8084 -119.0573 -110.4999 15.0858 13.8928 -3.7506

JOB |

Energies

Energy Value Units
SCF Done: -1215.88003405 Eh
Zero-point correction 0.265660 Eh
Thermal correction to Energy 0.285576 Eh
Thermal correction to Enthalpy 0.286521 Eh
Thermal correction to Gibbs Free Energy 0.214683 Eh
Sum of electronic and zero-point Energies -1215.614374 Eh
Sum of electronic and thermal Energies -1215.594458 Eh
Sum of electronic and thermal Enthalpies -1215.593513 Eh
Sum of electronic and thermal Free Energies -1215.665351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6069 -5.7289 -2.6499 9.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4033 -118.1179 -110.3798 -15.7077 -13.0132 -2.9293

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