GENERAL INFO

Title: 000189010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 18 P 4
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: -3178.77758209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5238 -0.0280 -0.6097 3.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.7691 -233.9941 -253.0206 17.9652 22.8915 -3.7357

JOB |

Energies

Energy Value Units
SCF Done: -3178.77737495 Eh
Zero-point correction 0.308649 Eh
Thermal correction to Energy 0.344071 Eh
Thermal correction to Enthalpy 0.345015 Eh
Thermal correction to Gibbs Free Energy 0.241127 Eh
Sum of electronic and zero-point Energies -3178.468726 Eh
Sum of electronic and thermal Energies -3178.433304 Eh
Sum of electronic and thermal Enthalpies -3178.432360 Eh
Sum of electronic and thermal Free Energies -3178.536248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4366 0.0527 0.9896 3.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.2264 -234.9619 -232.4475 9.4151 -16.7650 -5.6499

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