GENERAL INFO

Title: 3PMAA-Al
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337426
Program: Gaussian 16 ES64L-G16RevC.01
Author: Zhang, Xun
Formula: C21H45AlN3O15P3
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: -3384.67864946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2319 0.1333 -9.1746 9.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8654 -267.7994 -294.8241 -7.6565 34.8772 1.3040

JOB |

Energies

Energy Value Units
SCF Done: -3384.67864946 Eh
Zero-point correction 0.722273 Eh
Thermal correction to Energy 0.773728 Eh
Thermal correction to Enthalpy 0.774672 Eh
Thermal correction to Gibbs Free Energy 0.634775 Eh
Sum of electronic and zero-point Energies -3383.956376 Eh
Sum of electronic and thermal Energies -3383.904921 Eh
Sum of electronic and thermal Enthalpies -3383.903977 Eh
Sum of electronic and thermal Free Energies -3384.043874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2319 0.1333 -9.1746 9.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8653 -267.7994 -294.8240 -7.6565 34.8772 1.3040

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