GENERAL INFO

Title: 3PBA-Y
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337433
Program: Gaussian 16 ES64L-G16RevC.01
Author: Zhang, Xun
Formula: C24H48O15P3Y
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: -3132.75554459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5155 0.1154 1.5850 3.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6577 -266.6902 -282.8488 6.4659 -10.4063 8.3742

JOB |

Energies

Energy Value Units
SCF Done: -3132.75554459 Eh
Zero-point correction 0.752672 Eh
Thermal correction to Energy 0.805849 Eh
Thermal correction to Enthalpy 0.806793 Eh
Thermal correction to Gibbs Free Energy 0.662995 Eh
Sum of electronic and zero-point Energies -3132.002872 Eh
Sum of electronic and thermal Energies -3131.949696 Eh
Sum of electronic and thermal Enthalpies -3131.948752 Eh
Sum of electronic and thermal Free Energies -3132.092550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5155 0.1154 1.5850 3.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6577 -266.6901 -282.8488 6.4658 -10.4063 8.3743

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