GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-02-ts-rxt-c1 3m-tbudavephos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/941
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H43BNO4PPd
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: -2091.85734863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1826 5.1129 -2.0407 6.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1976 -250.5877 -243.0521 -1.0363 -1.0337 10.7942

JOB |

Energies

Energy Value Units
SCF Done: -2091.85734863 Eh
Zero-point correction 0.672930 Eh
Thermal correction to Energy 0.716445 Eh
Thermal correction to Enthalpy 0.717389 Eh
Thermal correction to Gibbs Free Energy 0.600613 Eh
Sum of electronic and zero-point Energies -2091.184419 Eh
Sum of electronic and thermal Energies -2091.140904 Eh
Sum of electronic and thermal Enthalpies -2091.139960 Eh
Sum of electronic and thermal Free Energies -2091.256735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1826 5.1129 -2.0407 6.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1977 -250.5878 -243.0523 -1.0364 -1.0336 10.7942

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