GENERAL INFO

Title: /3j-brettphos/3j-brettphos-01-rxt 3j-brettphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2389
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
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: -2694.48698226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3947 -4.2467 3.7717 7.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.1725 -323.3834 -348.1708 -3.3204 4.4951 -7.3710

JOB |

Energies

Energy Value Units
SCF Done: -2694.48698226 Eh
Zero-point correction 0.987985 Eh
Thermal correction to Energy 1.046465 Eh
Thermal correction to Enthalpy 1.047409 Eh
Thermal correction to Gibbs Free Energy 0.896713 Eh
Sum of electronic and zero-point Energies -2693.498997 Eh
Sum of electronic and thermal Energies -2693.440517 Eh
Sum of electronic and thermal Enthalpies -2693.439573 Eh
Sum of electronic and thermal Free Energies -2693.590269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3948 -4.2467 3.7718 7.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.1729 -323.3837 -348.1711 -3.3202 4.4951 -7.3708

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