GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-14-ts-t1-t2/3l-phdavephos-14-ts-t1-t2-opt 3l-phdavephos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4343
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H35BNO4PPd
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: -2239.24360329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0184 0.8796 3.6196 4.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9282 -263.4442 -272.8110 2.3473 4.6913 -7.2466

JOB |

Energies

Energy Value Units
SCF Done: -2239.24360329 Eh
Zero-point correction 0.613123 Eh
Thermal correction to Energy 0.654872 Eh
Thermal correction to Enthalpy 0.655816 Eh
Thermal correction to Gibbs Free Energy 0.539312 Eh
Sum of electronic and zero-point Energies -2238.630481 Eh
Sum of electronic and thermal Energies -2238.588731 Eh
Sum of electronic and thermal Enthalpies -2238.587787 Eh
Sum of electronic and thermal Free Energies -2238.704291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0184 0.8795 3.6196 4.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9278 -263.4438 -272.8110 2.3473 4.6913 -7.2466

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