GENERAL INFO

Title: /3s-brettphos/3s-brettphos-38-ts-yb-c1/3s-brettphos-38-ts-yb-c1-opt 3s-brettphos-38-ts-yb-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3865
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H66BO7PPd
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: -2770.76040487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4627 -4.7168 2.7280 7.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.1859 -345.7312 -327.7184 6.5008 3.3374 -13.1968

JOB |

Energies

Energy Value Units
SCF Done: -2770.76040487 Eh
Zero-point correction 1.011799 Eh
Thermal correction to Energy 1.072509 Eh
Thermal correction to Enthalpy 1.073453 Eh
Thermal correction to Gibbs Free Energy 0.919683 Eh
Sum of electronic and zero-point Energies -2769.748606 Eh
Sum of electronic and thermal Energies -2769.687896 Eh
Sum of electronic and thermal Enthalpies -2769.686952 Eh
Sum of electronic and thermal Free Energies -2769.840722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4627 -4.7167 2.7281 7.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.1859 -345.7313 -327.7187 6.5006 3.3375 -13.1967

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