GENERAL INFO

Title: /3j-brettphos/3j-brettphos-05-c2 3j-brettphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2385
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: -2694.51999066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0348 1.7997 2.8392 6.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.1434 -343.1499 -323.9937 -6.0962 -0.8021 -2.0386

JOB |

Energies

Energy Value Units
SCF Done: -2694.51999066 Eh
Zero-point correction 0.987992 Eh
Thermal correction to Energy 1.046962 Eh
Thermal correction to Enthalpy 1.047906 Eh
Thermal correction to Gibbs Free Energy 0.895253 Eh
Sum of electronic and zero-point Energies -2693.531998 Eh
Sum of electronic and thermal Energies -2693.473029 Eh
Sum of electronic and thermal Enthalpies -2693.472084 Eh
Sum of electronic and thermal Free Energies -2693.624738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0348 1.7997 2.8393 6.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.1434 -343.1499 -323.9936 -6.0963 -0.8021 -2.0387

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