GENERAL INFO

Title: 000011227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 N 1 O 5 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: -1468.95847692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9234 1.5803 -4.1376 6.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5185 -111.5079 -117.1618 0.9275 -6.9346 8.0748

JOB |

Energies

Energy Value Units
SCF Done: -1468.95839902 Eh
Zero-point correction 0.326869 Eh
Thermal correction to Energy 0.351194 Eh
Thermal correction to Enthalpy 0.352139 Eh
Thermal correction to Gibbs Free Energy 0.272051 Eh
Sum of electronic and zero-point Energies -1468.631530 Eh
Sum of electronic and thermal Energies -1468.607205 Eh
Sum of electronic and thermal Enthalpies -1468.606260 Eh
Sum of electronic and thermal Free Energies -1468.686348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5541 0.4355 -3.5807 6.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1429 -112.5925 -115.4706 -3.9935 8.5452 -4.8758

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