GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-13-t1 3o-tbubrettphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2266
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: -2539.89018683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9878 1.2266 -2.1268 7.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.6926 -310.5155 -330.6064 0.8271 4.4811 -8.6139

JOB |

Energies

Energy Value Units
SCF Done: -2539.90309624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1244 1.7196 -1.8917 6.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.9936 -313.0666 -325.4615 0.3191 1.1170 -4.6506

JOB |

Energies

Energy Value Units
SCF Done: -2539.90309624 Eh
Zero-point correction 0.913065 Eh
Thermal correction to Energy 0.970243 Eh
Thermal correction to Enthalpy 0.971188 Eh
Thermal correction to Gibbs Free Energy 0.828122 Eh
Sum of electronic and zero-point Energies -2538.990031 Eh
Sum of electronic and thermal Energies -2538.932853 Eh
Sum of electronic and thermal Enthalpies -2538.931909 Eh
Sum of electronic and thermal Free Energies -2539.074974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1244 1.7196 -1.8918 6.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.9937 -313.0667 -325.4615 0.3191 1.1170 -4.6507

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