GENERAL INFO

Title: 3PBA-Al
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337435
Program: Gaussian 16 ES64L-G16RevC.01
Author: Zhang, Xun
Formula: C24H48AlO15P3
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: -3336.64232953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2059 3.2043 0.5516 5.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.5668 -290.8168 -269.0696 2.5687 9.6954 -14.2179

JOB |

Energies

Energy Value Units
SCF Done: -3336.64232954 Eh
Zero-point correction 0.756273 Eh
Thermal correction to Energy 0.808057 Eh
Thermal correction to Enthalpy 0.809002 Eh
Thermal correction to Gibbs Free Energy 0.669342 Eh
Sum of electronic and zero-point Energies -3335.886056 Eh
Sum of electronic and thermal Energies -3335.834272 Eh
Sum of electronic and thermal Enthalpies -3335.833328 Eh
Sum of electronic and thermal Free Energies -3335.972988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2059 3.2043 0.5516 5.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.5669 -290.8171 -269.0697 2.5687 9.6953 -14.2179

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