GENERAL INFO

Title: 3PMOA-Al
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337432
Program: Gaussian 16 ES64L-G16RevC.01
Author: Zhang, Xun
Formula: C21H42AlO18P3
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Heptane
Eps= 1.911300
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -3444.21168484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8108 -0.3354 9.3528 9.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.4029 -265.6706 -285.8731 17.2443 21.6420 -16.8685

JOB |

Energies

Energy Value Units
SCF Done: -3444.21168484 Eh
Zero-point correction 0.682646 Eh
Thermal correction to Energy 0.733930 Eh
Thermal correction to Enthalpy 0.734874 Eh
Thermal correction to Gibbs Free Energy 0.594908 Eh
Sum of electronic and zero-point Energies -3443.529039 Eh
Sum of electronic and thermal Energies -3443.477755 Eh
Sum of electronic and thermal Enthalpies -3443.476811 Eh
Sum of electronic and thermal Free Energies -3443.616777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8109 -0.3355 9.3528 9.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.4031 -265.6704 -285.8731 17.2443 21.6422 -16.8685

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