GENERAL INFO

Title: /3a-pph3/3a-pph3-15-t2/3a-pph3-15-t2-opt 3a-pph3-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5189
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H26BO4PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1874.93648084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3789 3.0479 1.2085 5.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5786 -210.0742 -209.5377 -3.7357 -0.7121 -1.1221

JOB |

Energies

Energy Value Units
SCF Done: -1874.93648084 Eh
Zero-point correction 0.464530 Eh
Thermal correction to Energy 0.498611 Eh
Thermal correction to Enthalpy 0.499555 Eh
Thermal correction to Gibbs Free Energy 0.393343 Eh
Sum of electronic and zero-point Energies -1874.471951 Eh
Sum of electronic and thermal Energies -1874.437870 Eh
Sum of electronic and thermal Enthalpies -1874.436926 Eh
Sum of electronic and thermal Free Energies -1874.543138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3789 3.0478 1.2085 5.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5788 -210.0741 -209.5377 -3.7358 -0.7122 -1.1220

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