GENERAL INFO

Title: 3PMTA-Al
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337429
Program: Gaussian 16 ES64L-G16RevC.01
Author: Zhang, Xun
Formula: C21H42AlO15P3S3
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4412.99703418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9986 4.5465 0.8915 6.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.1144 -317.8420 -295.3894 -9.1645 6.1159 -3.8342

JOB |

Energies

Energy Value Units
SCF Done: -4412.99703418 Eh
Zero-point correction 0.672297 Eh
Thermal correction to Energy 0.725287 Eh
Thermal correction to Enthalpy 0.726231 Eh
Thermal correction to Gibbs Free Energy 0.583111 Eh
Sum of electronic and zero-point Energies -4412.324738 Eh
Sum of electronic and thermal Energies -4412.271748 Eh
Sum of electronic and thermal Enthalpies -4412.270803 Eh
Sum of electronic and thermal Free Energies -4412.413923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9986 4.5465 0.8915 6.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.1145 -317.8422 -295.3895 -9.1644 6.1159 -3.8342

Report data Creative Commons License
This HTML file Creative Commons License