GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-08-c3-boh3 3m-tbudavephos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/929
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H45BNO5PPd
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: -2168.22864401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3096 3.2562 -0.1183 4.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8878 -254.3661 -257.8943 0.8117 -4.2661 -4.1165

JOB |

Energies

Energy Value Units
SCF Done: -2168.22864401 Eh
Zero-point correction 0.701064 Eh
Thermal correction to Energy 0.746313 Eh
Thermal correction to Enthalpy 0.747257 Eh
Thermal correction to Gibbs Free Energy 0.626841 Eh
Sum of electronic and zero-point Energies -2167.527580 Eh
Sum of electronic and thermal Energies -2167.482331 Eh
Sum of electronic and thermal Enthalpies -2167.481387 Eh
Sum of electronic and thermal Free Energies -2167.601803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3096 3.2562 -0.1183 4.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8877 -254.3661 -257.8942 0.8116 -4.2661 -4.1165

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