GENERAL INFO

Title: /3p-sphos/3p-sphos-04-ts-c1-c2/3p-sphos-04-ts-c1-c2-opt 3p-sphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4093
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H46BO6PPd
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: -2341.36727763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5981 -3.1798 -4.7000 5.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.4857 -288.7142 -273.4015 9.9388 -0.1715 -4.3773

JOB |

Energies

Energy Value Units
SCF Done: -2341.36727763 Eh
Zero-point correction 0.741351 Eh
Thermal correction to Energy 0.786379 Eh
Thermal correction to Enthalpy 0.787323 Eh
Thermal correction to Gibbs Free Energy 0.666420 Eh
Sum of electronic and zero-point Energies -2340.625927 Eh
Sum of electronic and thermal Energies -2340.580899 Eh
Sum of electronic and thermal Enthalpies -2340.579955 Eh
Sum of electronic and thermal Free Energies -2340.700858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5981 -3.1798 -4.7000 5.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.4857 -288.7143 -273.4015 9.9388 -0.1715 -4.3772

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