GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn12-ts-rxt-t1/3t-tbujohnphos-6cn12-ts-rxt-t1-opt 3t_tbujohnphos_6cn12_ts_rxt_t1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5357
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H37BNO4PPd
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: -2050.23592391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5488 -0.0317 -0.7848 10.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7202 -262.9811 -245.7879 -21.6623 0.2909 0.6036

JOB |

Energies

Energy Value Units
SCF Done: -2050.23592391 Eh
Zero-point correction 0.602384 Eh
Thermal correction to Energy 0.642909 Eh
Thermal correction to Enthalpy 0.643853 Eh
Thermal correction to Gibbs Free Energy 0.532767 Eh
Sum of electronic and zero-point Energies -2049.633539 Eh
Sum of electronic and thermal Energies -2049.593015 Eh
Sum of electronic and thermal Enthalpies -2049.592071 Eh
Sum of electronic and thermal Free Energies -2049.703157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5488 -0.0317 -0.7847 10.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7205 -262.9812 -245.7880 -21.6623 0.2911 0.6036

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