GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome07-ts-c2-c3/3t-tbujohnphos-6ome07-ts-c2-c3-opt 3t_tbujohnphos_6ome07_ts_c2_c3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5293
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H42BO6PPd
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: -2148.82368753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2185 3.6926 3.5960 5.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6788 -252.5384 -249.8031 -6.1818 13.9113 -11.3871

JOB |

Energies

Energy Value Units
SCF Done: -2148.82368753 Eh
Zero-point correction 0.660951 Eh
Thermal correction to Energy 0.704308 Eh
Thermal correction to Enthalpy 0.705252 Eh
Thermal correction to Gibbs Free Energy 0.588238 Eh
Sum of electronic and zero-point Energies -2148.162736 Eh
Sum of electronic and thermal Energies -2148.119379 Eh
Sum of electronic and thermal Enthalpies -2148.118435 Eh
Sum of electronic and thermal Free Energies -2148.235449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2185 3.6926 3.5960 5.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6785 -252.5383 -249.8031 -6.1818 13.9113 -11.3871

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