GENERAL INFO

Title: 000199158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: -1988.72251142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7931 -0.4920 0.1472 0.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1275 -165.3679 -152.7091 9.7826 0.3381 0.0343

JOB |

Energies

Energy Value Units
SCF Done: -1988.72247960 Eh
Zero-point correction 0.416065 Eh
Thermal correction to Energy 0.444662 Eh
Thermal correction to Enthalpy 0.445606 Eh
Thermal correction to Gibbs Free Energy 0.357107 Eh
Sum of electronic and zero-point Energies -1988.306415 Eh
Sum of electronic and thermal Energies -1988.277818 Eh
Sum of electronic and thermal Enthalpies -1988.276874 Eh
Sum of electronic and thermal Free Energies -1988.365372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4454 0.7993 0.2338 0.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0980 -169.9662 -154.0034 0.0877 0.7215 -4.9956

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