GENERAL INFO

Title: 000060852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 N 1 O 7 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: -1619.25282277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0608 2.8367 0.9706 2.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7319 -135.9240 -143.3307 12.0755 -0.9468 0.2615

JOB |

Energies

Energy Value Units
SCF Done: -1619.25276122 Eh
Zero-point correction 0.331917 Eh
Thermal correction to Energy 0.357030 Eh
Thermal correction to Enthalpy 0.357974 Eh
Thermal correction to Gibbs Free Energy 0.276142 Eh
Sum of electronic and zero-point Energies -1618.920844 Eh
Sum of electronic and thermal Energies -1618.895731 Eh
Sum of electronic and thermal Enthalpies -1618.894787 Eh
Sum of electronic and thermal Free Energies -1618.976620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3108 -2.8609 -0.8417 2.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6164 -133.4657 -143.3368 -12.6285 1.3382 0.1435

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