GENERAL INFO

Title: 000127641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 2 O 14 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: -2693.40830880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7491 -9.6912 -11.2788 15.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3010 -200.3981 -246.9908 -27.6634 -10.9990 -5.0030

JOB |

Energies

Energy Value Units
SCF Done: -2693.40834131 Eh
Zero-point correction 0.390666 Eh
Thermal correction to Energy 0.426165 Eh
Thermal correction to Enthalpy 0.427109 Eh
Thermal correction to Gibbs Free Energy 0.323483 Eh
Sum of electronic and zero-point Energies -2693.017675 Eh
Sum of electronic and thermal Energies -2692.982176 Eh
Sum of electronic and thermal Enthalpies -2692.981232 Eh
Sum of electronic and thermal Free Energies -2693.084859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0543 13.6642 4.5041 15.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0585 -210.1243 -222.6332 29.3613 20.5374 3.9104

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