GENERAL INFO

Title: 000080095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 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: -1426.37233354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2752 0.7756 -0.7558 2.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2728 -101.1811 -96.4970 -3.6413 -3.8617 4.3716

JOB |

Energies

Energy Value Units
SCF Done: -1426.37223758 Eh
Zero-point correction 0.246005 Eh
Thermal correction to Energy 0.265948 Eh
Thermal correction to Enthalpy 0.266893 Eh
Thermal correction to Gibbs Free Energy 0.196273 Eh
Sum of electronic and zero-point Energies -1426.126232 Eh
Sum of electronic and thermal Energies -1426.106289 Eh
Sum of electronic and thermal Enthalpies -1426.105345 Eh
Sum of electronic and thermal Free Energies -1426.175965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3596 0.2037 0.8603 2.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4509 -99.4049 -97.3424 -0.7213 -2.5295 -5.3745

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