GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-59-t2-2h2o/3x-tbubrettphos-59-t2-2h2o-opt 3x-tbubrettphos-59-t2-2h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3461
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H64BO8PPd
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: -2692.53426671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2951 1.3777 -0.3951 6.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.1708 -324.2120 -336.4634 -1.4095 -7.0594 3.8713

JOB |

Energies

Energy Value Units
SCF Done: -2692.53426671 Eh
Zero-point correction 0.962849 Eh
Thermal correction to Energy 1.025093 Eh
Thermal correction to Enthalpy 1.026038 Eh
Thermal correction to Gibbs Free Energy 0.871839 Eh
Sum of electronic and zero-point Energies -2691.571418 Eh
Sum of electronic and thermal Energies -2691.509173 Eh
Sum of electronic and thermal Enthalpies -2691.508229 Eh
Sum of electronic and thermal Free Energies -2691.662428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2950 1.3777 -0.3951 6.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.1703 -324.2120 -336.4633 -1.4095 -7.0594 3.8713

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