GENERAL INFO

Title: 000000131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 1 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: -1350.29686030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6571 -1.2791 -0.7893 3.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9054 -133.0659 -119.2013 -16.1796 9.9348 7.0660

JOB |

Energies

Energy Value Units
SCF Done: -1350.29681010 Eh
Zero-point correction 0.283562 Eh
Thermal correction to Energy 0.306714 Eh
Thermal correction to Enthalpy 0.307658 Eh
Thermal correction to Gibbs Free Energy 0.227895 Eh
Sum of electronic and zero-point Energies -1350.013248 Eh
Sum of electronic and thermal Energies -1349.990096 Eh
Sum of electronic and thermal Enthalpies -1349.989152 Eh
Sum of electronic and thermal Free Energies -1350.068916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6365 -1.2242 -0.9546 3.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4814 -133.5897 -120.4549 -15.1041 9.0016 8.1725

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