GENERAL INFO

Title: 000000609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 O 8 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: -1233.68565104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5902 1.3944 -1.6288 3.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2911 -99.9197 -104.0580 11.3978 19.2470 -0.4277

JOB |

Energies

Energy Value Units
SCF Done: -1233.68571056 Eh
Zero-point correction 0.224345 Eh
Thermal correction to Energy 0.243017 Eh
Thermal correction to Enthalpy 0.243961 Eh
Thermal correction to Gibbs Free Energy 0.176886 Eh
Sum of electronic and zero-point Energies -1233.461365 Eh
Sum of electronic and thermal Energies -1233.442694 Eh
Sum of electronic and thermal Enthalpies -1233.441750 Eh
Sum of electronic and thermal Free Energies -1233.508825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5614 -1.6126 1.4652 3.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5869 -99.4482 -104.2758 -9.5612 -19.8253 -0.0745

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