GENERAL INFO

Title: 3PMTA-Y
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337427
Program: Gaussian 16 ES64L-G16RevC.01
Author: Zhang, Xun
Formula: C21H42O15P3S3Y
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: -4209.10327893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6740 5.9892 2.3276 6.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.6378 -322.5826 -299.3912 9.8651 -5.8455 9.0601

JOB |

Energies

Energy Value Units
SCF Done: -4209.10327893 Eh
Zero-point correction 0.668240 Eh
Thermal correction to Energy 0.722827 Eh
Thermal correction to Enthalpy 0.723771 Eh
Thermal correction to Gibbs Free Energy 0.574974 Eh
Sum of electronic and zero-point Energies -4208.435039 Eh
Sum of electronic and thermal Energies -4208.380452 Eh
Sum of electronic and thermal Enthalpies -4208.379508 Eh
Sum of electronic and thermal Free Energies -4208.528305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6741 5.9892 2.3277 6.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.6376 -322.5823 -299.3911 9.8651 -5.8454 9.0601

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