GENERAL INFO

Title: 000150941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 1 O 9 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: -1386.15290450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5440 -0.5842 -0.6731 1.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8192 -119.1550 -130.9872 -7.9652 17.1956 -4.3283

JOB |

Energies

Energy Value Units
SCF Done: -1386.15291841 Eh
Zero-point correction 0.258635 Eh
Thermal correction to Energy 0.281008 Eh
Thermal correction to Enthalpy 0.281952 Eh
Thermal correction to Gibbs Free Energy 0.204137 Eh
Sum of electronic and zero-point Energies -1385.894283 Eh
Sum of electronic and thermal Energies -1385.871911 Eh
Sum of electronic and thermal Enthalpies -1385.870966 Eh
Sum of electronic and thermal Free Energies -1385.948781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5275 0.0516 0.9176 1.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4013 -120.8966 -132.6095 14.1738 -10.0067 3.9794

Report data Creative Commons License
This HTML file Creative Commons License