GENERAL INFO

Title: /3f-davephos/3f-davephos-02-ts-rxt-c1 3f-davephos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1236
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H47BNO4PPd
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: -2246.43094667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3828 -4.1193 1.5974 5.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9672 -283.8349 -275.4120 10.2065 -5.1483 -5.6133

JOB |

Energies

Energy Value Units
SCF Done: -2246.43094667 Eh
Zero-point correction 0.748058 Eh
Thermal correction to Energy 0.792597 Eh
Thermal correction to Enthalpy 0.793541 Eh
Thermal correction to Gibbs Free Energy 0.671926 Eh
Sum of electronic and zero-point Energies -2245.682888 Eh
Sum of electronic and thermal Energies -2245.638350 Eh
Sum of electronic and thermal Enthalpies -2245.637406 Eh
Sum of electronic and thermal Free Energies -2245.759021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3828 -4.1193 1.5974 5.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9674 -283.8350 -275.4121 10.2065 -5.1484 -5.6133

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