GENERAL INFO

Title: 000199302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -1948.24326528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5649 0.2618 0.6101 0.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5115 -164.7862 -141.7575 4.5409 -0.7313 7.6702

JOB |

Energies

Energy Value Units
SCF Done: -1948.24304574 Eh
Zero-point correction 0.366516 Eh
Thermal correction to Energy 0.392491 Eh
Thermal correction to Enthalpy 0.393435 Eh
Thermal correction to Gibbs Free Energy 0.308989 Eh
Sum of electronic and zero-point Energies -1947.876529 Eh
Sum of electronic and thermal Energies -1947.850555 Eh
Sum of electronic and thermal Enthalpies -1947.849610 Eh
Sum of electronic and thermal Free Energies -1947.934057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5799 0.3667 -0.5396 0.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2864 -161.0258 -145.7694 -3.9714 -1.3330 -11.6011

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