GENERAL INFO

Title: 000130268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66751
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: -1987.55822842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2365 0.1236 0.5182 3.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6566 -169.6618 -145.2915 -1.7512 -4.0716 -2.8883

JOB |

Energies

Energy Value Units
SCF Done: -1987.55829878 Eh
Zero-point correction 0.399337 Eh
Thermal correction to Energy 0.426656 Eh
Thermal correction to Enthalpy 0.427600 Eh
Thermal correction to Gibbs Free Energy 0.340794 Eh
Sum of electronic and zero-point Energies -1987.158962 Eh
Sum of electronic and thermal Energies -1987.131643 Eh
Sum of electronic and thermal Enthalpies -1987.130699 Eh
Sum of electronic and thermal Free Energies -1987.217504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2456 -0.0426 -0.4751 3.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3144 -170.0901 -148.3036 -1.0297 6.7984 1.5739

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