GENERAL INFO

Title: 000151435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 1 O 10 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: -1461.31444360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3799 -0.2236 -2.9002 2.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5403 -125.9527 -131.4427 -20.0265 -16.7827 13.6699

JOB |

Energies

Energy Value Units
SCF Done: -1461.31433016 Eh
Zero-point correction 0.263142 Eh
Thermal correction to Energy 0.287054 Eh
Thermal correction to Enthalpy 0.287998 Eh
Thermal correction to Gibbs Free Energy 0.208599 Eh
Sum of electronic and zero-point Energies -1461.051188 Eh
Sum of electronic and thermal Energies -1461.027277 Eh
Sum of electronic and thermal Enthalpies -1461.026332 Eh
Sum of electronic and thermal Free Energies -1461.105731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3742 -0.5705 -2.8528 2.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6357 -140.6210 -133.1114 12.9619 19.3254 9.4135

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