GENERAL INFO

Title: 3PMOA-Y
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337430
Program: Gaussian 16 ES64L-G16RevC.01
Author: Zhang, Xun
Formula: C21H42O18P3Y
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: -3240.34830358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4759 6.7461 -1.4938 7.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.9712 -287.8115 -313.3958 -10.5181 4.9247 -6.5740

JOB |

Energies

Energy Value Units
SCF Done: -3240.34830358 Eh
Zero-point correction 0.678504 Eh
Thermal correction to Energy 0.731705 Eh
Thermal correction to Enthalpy 0.732649 Eh
Thermal correction to Gibbs Free Energy 0.586575 Eh
Sum of electronic and zero-point Energies -3239.669800 Eh
Sum of electronic and thermal Energies -3239.616599 Eh
Sum of electronic and thermal Enthalpies -3239.615654 Eh
Sum of electronic and thermal Free Energies -3239.761729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4759 6.7461 -1.4938 7.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.9714 -287.8119 -313.3958 -10.5181 4.9247 -6.5741

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