GENERAL INFO

Title: /3j-brettphos/3j-brettphos-03-c1 3j-brettphos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2387
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: -2694.46187182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4876 5.1730 -2.2101 6.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.5315 -353.9143 -321.5259 -18.2243 0.0388 -3.7484

JOB |

Energies

Energy Value Units
SCF Done: -2694.46187182 Eh
Zero-point correction 0.985669 Eh
Thermal correction to Energy 1.045257 Eh
Thermal correction to Enthalpy 1.046201 Eh
Thermal correction to Gibbs Free Energy 0.893751 Eh
Sum of electronic and zero-point Energies -2693.476203 Eh
Sum of electronic and thermal Energies -2693.416615 Eh
Sum of electronic and thermal Enthalpies -2693.415671 Eh
Sum of electronic and thermal Free Energies -2693.568121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4876 5.1730 -2.2101 6.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.5313 -353.9143 -321.5258 -18.2243 0.0386 -3.7484

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