GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-40-ts-t2-p1/3t-tbujohnphos-40-ts-t2-p1-opt 3t-tbujohnphos-40-ts-t2-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3807
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C50H65BO4P2Pd
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: -3076.10669523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7164 1.8168 -3.2563 3.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.4710 -364.9883 -375.4523 3.0530 5.8313 5.5192

JOB |

Energies

Energy Value Units
SCF Done: -3076.10669523 Eh
Zero-point correction 1.010513 Eh
Thermal correction to Energy 1.074333 Eh
Thermal correction to Enthalpy 1.075277 Eh
Thermal correction to Gibbs Free Energy 0.914458 Eh
Sum of electronic and zero-point Energies -3075.096182 Eh
Sum of electronic and thermal Energies -3075.032362 Eh
Sum of electronic and thermal Enthalpies -3075.031418 Eh
Sum of electronic and thermal Free Energies -3075.192237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7164 1.8168 -3.2563 3.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.4714 -364.9884 -375.4523 3.0530 5.8312 5.5191

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