GENERAL INFO

Title: 000012236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 N 1 O 6 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: -1544.10269102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2583 3.9105 3.3695 5.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5554 -120.3055 -123.9525 -8.4760 8.7374 3.8518

JOB |

Energies

Energy Value Units
SCF Done: -1544.10257923 Eh
Zero-point correction 0.330180 Eh
Thermal correction to Energy 0.355916 Eh
Thermal correction to Enthalpy 0.356860 Eh
Thermal correction to Gibbs Free Energy 0.270719 Eh
Sum of electronic and zero-point Energies -1543.772399 Eh
Sum of electronic and thermal Energies -1543.746663 Eh
Sum of electronic and thermal Enthalpies -1543.745719 Eh
Sum of electronic and thermal Free Energies -1543.831861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4431 4.5217 -2.3076 5.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9771 -120.2366 -127.7360 5.1765 9.8230 -2.6757

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