GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-16-t2-h2o 3o-tbubrettphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2263
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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: -2616.20617264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4670 0.6666 3.4231 6.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.7677 -320.1802 -312.6924 -2.1365 -0.6038 0.0302

JOB |

Energies

Energy Value Units
SCF Done: -2616.20617264 Eh
Zero-point correction 0.936416 Eh
Thermal correction to Energy 0.997518 Eh
Thermal correction to Enthalpy 0.998462 Eh
Thermal correction to Gibbs Free Energy 0.842744 Eh
Sum of electronic and zero-point Energies -2615.269757 Eh
Sum of electronic and thermal Energies -2615.208655 Eh
Sum of electronic and thermal Enthalpies -2615.207710 Eh
Sum of electronic and thermal Free Energies -2615.363429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4670 0.6666 3.4231 6.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.7678 -320.1802 -312.6924 -2.1365 -0.6038 0.0302

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