GENERAL INFO

Title: /3o-davephos/3o-davephos-08-c3-boh3/3o-davephos-08-c3-boh3-opt 3o-davephos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4139
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H49BNO5PPd
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: -2322.80865679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3184 2.7543 -0.5800 2.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.5483 -279.8227 -286.5731 -4.0587 -6.5984 -0.8962

JOB |

Energies

Energy Value Units
SCF Done: -2322.80865679 Eh
Zero-point correction 0.775051 Eh
Thermal correction to Energy 0.821706 Eh
Thermal correction to Enthalpy 0.822650 Eh
Thermal correction to Gibbs Free Energy 0.696248 Eh
Sum of electronic and zero-point Energies -2322.033606 Eh
Sum of electronic and thermal Energies -2321.986951 Eh
Sum of electronic and thermal Enthalpies -2321.986006 Eh
Sum of electronic and thermal Free Energies -2322.112409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3184 2.7543 -0.5800 2.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.5487 -279.8230 -286.5731 -4.0586 -6.5983 -0.8961

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