GENERAL INFO

Title: 000109656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 N 1 O 9 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: -1651.76259190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8265 0.9831 3.8481 4.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3283 -123.6150 -111.7055 15.4954 2.0169 -2.7670

JOB |

Energies

Energy Value Units
SCF Done: -1651.76259034 Eh
Zero-point correction 0.257936 Eh
Thermal correction to Energy 0.282497 Eh
Thermal correction to Enthalpy 0.283441 Eh
Thermal correction to Gibbs Free Energy 0.197470 Eh
Sum of electronic and zero-point Energies -1651.504654 Eh
Sum of electronic and thermal Energies -1651.480093 Eh
Sum of electronic and thermal Enthalpies -1651.479149 Eh
Sum of electronic and thermal Free Energies -1651.565120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8061 0.8790 3.8826 4.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3534 -123.1694 -112.6942 15.7588 2.0414 -2.4449

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