GENERAL INFO

Title: 000000151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 2 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: -1440.25529456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3411 -7.7856 -2.8316 8.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3813 -134.3198 -127.9393 4.8944 2.1582 -5.2056

JOB |

Energies

Energy Value Units
SCF Done: -1440.25528332 Eh
Zero-point correction 0.255446 Eh
Thermal correction to Energy 0.277940 Eh
Thermal correction to Enthalpy 0.278884 Eh
Thermal correction to Gibbs Free Energy 0.199793 Eh
Sum of electronic and zero-point Energies -1439.999838 Eh
Sum of electronic and thermal Energies -1439.977343 Eh
Sum of electronic and thermal Enthalpies -1439.976399 Eh
Sum of electronic and thermal Free Energies -1440.055491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8476 7.4235 3.5964 8.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7723 -131.3944 -129.0420 -6.1228 -0.2948 -5.0712

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