GENERAL INFO

Title: /3j-brettphos/3j-brettphos-18-t3-boh3 3j-brettphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2372
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H66BO7PPd
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: -2770.79775920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0798 0.4557 -4.9376 8.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.7096 -351.9576 -334.3603 -12.1235 -0.3219 12.6179

JOB |

Energies

Energy Value Units
SCF Done: -2770.79775920 Eh
Zero-point correction 1.012430 Eh
Thermal correction to Energy 1.073993 Eh
Thermal correction to Enthalpy 1.074937 Eh
Thermal correction to Gibbs Free Energy 0.914216 Eh
Sum of electronic and zero-point Energies -2769.785329 Eh
Sum of electronic and thermal Energies -2769.723767 Eh
Sum of electronic and thermal Enthalpies -2769.722822 Eh
Sum of electronic and thermal Free Energies -2769.883543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0798 0.4557 -4.9376 8.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.7092 -351.9575 -334.3603 -12.1236 -0.3218 12.6179

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