GENERAL INFO

Title: /2c-pph3/2c-pph3-05-c2 2c-pph3-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2091
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: -1874.97112722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3774 -5.9016 0.3496 5.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1985 -224.1134 -203.1719 5.7939 0.5027 2.0512

JOB |

Energies

Energy Value Units
SCF Done: -1874.97112722 Eh
Zero-point correction 0.465207 Eh
Thermal correction to Energy 0.498585 Eh
Thermal correction to Enthalpy 0.499529 Eh
Thermal correction to Gibbs Free Energy 0.397611 Eh
Sum of electronic and zero-point Energies -1874.505920 Eh
Sum of electronic and thermal Energies -1874.472542 Eh
Sum of electronic and thermal Enthalpies -1874.471598 Eh
Sum of electronic and thermal Free Energies -1874.573516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3774 -5.9015 0.3496 5.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1988 -224.1135 -203.1719 5.7939 0.5026 2.0512

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