GENERAL INFO

Title: 000199155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 9 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: -1987.48623274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9614 -0.0396 0.2046 0.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9349 -171.7564 -147.2701 -1.2322 0.6655 -2.6583

JOB |

Energies

Energy Value Units
SCF Done: -1987.48618999 Eh
Zero-point correction 0.393919 Eh
Thermal correction to Energy 0.423067 Eh
Thermal correction to Enthalpy 0.424011 Eh
Thermal correction to Gibbs Free Energy 0.330550 Eh
Sum of electronic and zero-point Energies -1987.092271 Eh
Sum of electronic and thermal Energies -1987.063123 Eh
Sum of electronic and thermal Enthalpies -1987.062179 Eh
Sum of electronic and thermal Free Energies -1987.155640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9694 0.0748 -0.1370 0.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7015 -170.7016 -148.5302 -0.2345 1.0369 -5.7719

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