GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-05-c2/3t-tbujohnphos-05-c2-opt 3t-tbujohnphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3851
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H38BO4PPd
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: -1958.21381657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4235 -3.5216 1.1770 4.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9322 -233.6683 -236.3168 -5.9120 2.5551 6.3323

JOB |

Energies

Energy Value Units
SCF Done: -1958.21381657 Eh
Zero-point correction 0.604173 Eh
Thermal correction to Energy 0.643600 Eh
Thermal correction to Enthalpy 0.644544 Eh
Thermal correction to Gibbs Free Energy 0.535254 Eh
Sum of electronic and zero-point Energies -1957.609643 Eh
Sum of electronic and thermal Energies -1957.570216 Eh
Sum of electronic and thermal Enthalpies -1957.569272 Eh
Sum of electronic and thermal Free Energies -1957.678563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4235 -3.5216 1.1770 4.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9315 -233.6682 -236.3168 -5.9119 2.5550 6.3323

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