GENERAL INFO

Title: /3c-phdavephos/3c-phdavephos-04-ts-c1-c2 3c-phdavephos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1416
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: -2239.23614624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2260 -6.9092 1.6961 7.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8066 -268.8563 -260.4620 2.0067 -7.7159 4.7280

JOB |

Energies

Energy Value Units
SCF Done: -2239.23614624 Eh
Zero-point correction 0.612491 Eh
Thermal correction to Energy 0.654586 Eh
Thermal correction to Enthalpy 0.655530 Eh
Thermal correction to Gibbs Free Energy 0.538380 Eh
Sum of electronic and zero-point Energies -2238.623655 Eh
Sum of electronic and thermal Energies -2238.581560 Eh
Sum of electronic and thermal Enthalpies -2238.580616 Eh
Sum of electronic and thermal Free Energies -2238.697766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2261 -6.9091 1.6960 7.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8068 -268.8562 -260.4621 2.0066 -7.7159 4.7281

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