GENERAL INFO

Title: /3j-brettphos/3j-brettphos-24-t5 3j-brettphos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2366
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: -2770.78409579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5553 -1.7270 3.5567 6.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.9046 -341.1247 -345.2582 -3.8574 1.2674 -6.3929

JOB |

Energies

Energy Value Units
SCF Done: -2770.78409579 Eh
Zero-point correction 1.010583 Eh
Thermal correction to Energy 1.073208 Eh
Thermal correction to Enthalpy 1.074152 Eh
Thermal correction to Gibbs Free Energy 0.912760 Eh
Sum of electronic and zero-point Energies -2769.773512 Eh
Sum of electronic and thermal Energies -2769.710888 Eh
Sum of electronic and thermal Enthalpies -2769.709944 Eh
Sum of electronic and thermal Free Energies -2769.871336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5552 -1.7270 3.5567 6.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.9047 -341.1244 -345.2582 -3.8572 1.2674 -6.3928

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