GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn04-ts-c1-c2/3t-tbujohnphos-6cn04-ts-c1-c2-opt 3t_tbujohnphos_6cn04_ts_c1_c2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5373
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: -2050.22877480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0416 0.6355 0.2282 4.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5934 -248.3081 -270.4029 -8.3362 27.8291 19.4421

JOB |

Energies

Energy Value Units
SCF Done: -2050.22877480 Eh
Zero-point correction 0.600226 Eh
Thermal correction to Energy 0.641698 Eh
Thermal correction to Enthalpy 0.642642 Eh
Thermal correction to Gibbs Free Energy 0.529695 Eh
Sum of electronic and zero-point Energies -2049.628548 Eh
Sum of electronic and thermal Energies -2049.587077 Eh
Sum of electronic and thermal Enthalpies -2049.586133 Eh
Sum of electronic and thermal Free Energies -2049.699080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0416 0.6355 0.2281 4.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5933 -248.3082 -270.4031 -8.3361 27.8290 19.4421

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