GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-14-ts-t1-t2 3m-tbudavephos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/918
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: -2091.86532451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7906 -0.2097 -0.3007 3.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.5274 -244.2347 -264.6826 2.6863 -12.0465 7.2443

JOB |

Energies

Energy Value Units
SCF Done: -2091.86532451 Eh
Zero-point correction 0.672726 Eh
Thermal correction to Energy 0.716238 Eh
Thermal correction to Enthalpy 0.717182 Eh
Thermal correction to Gibbs Free Energy 0.600353 Eh
Sum of electronic and zero-point Energies -2091.192599 Eh
Sum of electronic and thermal Energies -2091.149087 Eh
Sum of electronic and thermal Enthalpies -2091.148143 Eh
Sum of electronic and thermal Free Energies -2091.264971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7905 -0.2097 -0.3007 3.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.5271 -244.2347 -264.6826 2.6862 -12.0466 7.2443

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