GENERAL INFO

Title: /3f-davephos/3f-davephos-17-ts-t2-t3 3f-davephos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2472
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H49BNO5PPd
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: -2322.74738641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5996 -1.1746 -2.6148 3.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0153 -280.5895 -292.8822 -0.0140 -2.9943 15.3388

JOB |

Energies

Energy Value Units
SCF Done: -2322.74738641 Eh
Zero-point correction 0.772858 Eh
Thermal correction to Energy 0.820517 Eh
Thermal correction to Enthalpy 0.821462 Eh
Thermal correction to Gibbs Free Energy 0.691588 Eh
Sum of electronic and zero-point Energies -2321.974528 Eh
Sum of electronic and thermal Energies -2321.926869 Eh
Sum of electronic and thermal Enthalpies -2321.925925 Eh
Sum of electronic and thermal Free Energies -2322.055798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5996 -1.1746 -2.6148 3.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0155 -280.5895 -292.8822 -0.0140 -2.9943 15.3388

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