GENERAL INFO

Title: /3s-brettphos/3s-brettphos-02-ts-rxt-c1/3s-brettphos-02-ts-rxt-c1-opt 3s-brettphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3923
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
Calculation type: Geometry optimization TS
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: -2694.45317037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8676 -3.6495 6.1219 8.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.8723 -347.3708 -327.6120 3.3748 0.9475 -12.2798

JOB |

Energies

Energy Value Units
SCF Done: -2694.45317037 Eh
Zero-point correction 0.986331 Eh
Thermal correction to Energy 1.044944 Eh
Thermal correction to Enthalpy 1.045888 Eh
Thermal correction to Gibbs Free Energy 0.895494 Eh
Sum of electronic and zero-point Energies -2693.466840 Eh
Sum of electronic and thermal Energies -2693.408226 Eh
Sum of electronic and thermal Enthalpies -2693.407282 Eh
Sum of electronic and thermal Free Energies -2693.557676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8676 -3.6495 6.1218 8.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.8727 -347.3709 -327.6121 3.3747 0.9473 -12.2797

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