GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-70-t4ob-2h2o/3w-tbuxphos-70-t4ob-2h2o-opt 3w-tbuxphos-70-t4ob-2h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3559
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H60BO6PPd
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: -2463.90511605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0118 -0.5684 2.5784 5.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.1774 -290.0969 -316.5577 -4.4639 -13.1169 -4.7243

JOB |

Energies

Energy Value Units
SCF Done: -2463.90511605 Eh
Zero-point correction 0.899577 Eh
Thermal correction to Energy 0.957055 Eh
Thermal correction to Enthalpy 0.957999 Eh
Thermal correction to Gibbs Free Energy 0.810048 Eh
Sum of electronic and zero-point Energies -2463.005539 Eh
Sum of electronic and thermal Energies -2462.948061 Eh
Sum of electronic and thermal Enthalpies -2462.947117 Eh
Sum of electronic and thermal Free Energies -2463.095068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0118 -0.5684 2.5784 5.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.1772 -290.0971 -316.5579 -4.4638 -13.1169 -4.7242

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