GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-05-c2/3x-tbubrettphos-05-c2-opt 3x-tbubrettphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3517
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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: -2539.93070958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7880 0.9829 -2.5367 5.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.4029 -320.1193 -299.9200 2.8733 -0.6649 1.2630

JOB |

Energies

Energy Value Units
SCF Done: -2539.93070958 Eh
Zero-point correction 0.913360 Eh
Thermal correction to Energy 0.971081 Eh
Thermal correction to Enthalpy 0.972026 Eh
Thermal correction to Gibbs Free Energy 0.825067 Eh
Sum of electronic and zero-point Energies -2539.017350 Eh
Sum of electronic and thermal Energies -2538.959628 Eh
Sum of electronic and thermal Enthalpies -2538.958684 Eh
Sum of electronic and thermal Free Energies -2539.105643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7879 0.9830 -2.5368 5.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.4035 -320.1198 -299.9205 2.8732 -0.6647 1.2632

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