GENERAL INFO

Title: 000080097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50883
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: -1544.12516634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9906 1.2551 -0.8777 2.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4195 -124.5721 -114.8063 -9.3346 0.1958 4.2702

JOB |

Energies

Energy Value Units
SCF Done: -1544.12508483 Eh
Zero-point correction 0.329854 Eh
Thermal correction to Energy 0.354781 Eh
Thermal correction to Enthalpy 0.355725 Eh
Thermal correction to Gibbs Free Energy 0.271775 Eh
Sum of electronic and zero-point Energies -1543.795230 Eh
Sum of electronic and thermal Energies -1543.770304 Eh
Sum of electronic and thermal Enthalpies -1543.769360 Eh
Sum of electronic and thermal Free Energies -1543.853309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0542 1.0269 1.0165 2.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5389 -122.3310 -115.8837 7.9452 0.9942 -5.1100

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