GENERAL INFO

Title: 000195952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 6 O 13 P 3
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: -2836.96993896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2911 -5.4059 3.1056 7.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2806 -235.2084 -210.9211 -25.8024 -9.6418 -4.9838

JOB |

Energies

Energy Value Units
SCF Done: -2836.96997383 Eh
Zero-point correction 0.411438 Eh
Thermal correction to Energy 0.449720 Eh
Thermal correction to Enthalpy 0.450664 Eh
Thermal correction to Gibbs Free Energy 0.337661 Eh
Sum of electronic and zero-point Energies -2836.558536 Eh
Sum of electronic and thermal Energies -2836.520254 Eh
Sum of electronic and thermal Enthalpies -2836.519310 Eh
Sum of electronic and thermal Free Energies -2836.632313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0516 4.0598 -2.7739 7.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8632 -234.5569 -217.4321 25.6804 12.0271 -9.6243

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