GENERAL INFO

Title: 000246238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H32N12P4
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: -2344.31481508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 0.0020 1.6629 1.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4623 -159.0251 -169.4380 -1.7018 -0.0016 -0.0098

JOB |

Energies

Energy Value Units
SCF Done: -2344.31456737 Eh
Zero-point correction 0.456939 Eh
Thermal correction to Energy 0.492804 Eh
Thermal correction to Enthalpy 0.493748 Eh
Thermal correction to Gibbs Free Energy 0.388529 Eh
Sum of electronic and zero-point Energies -2343.857629 Eh
Sum of electronic and thermal Energies -2343.821763 Eh
Sum of electronic and thermal Enthalpies -2343.820819 Eh
Sum of electronic and thermal Free Energies -2343.926038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0008 1.6616 1.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7874 -166.7110 -168.7605 -1.0166 -0.0073 -0.0061

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