GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee04-ts-ec1-ec2/3t-tbujohnphos-6omee04-ts-ec1-ec2-opt 3t_tbujohnphos_6omee04_ts_ec1_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5257
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H50BO5PPd
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: -2306.65682189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7218 -3.9194 -2.2035 6.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.7857 -277.3715 -284.0518 -4.3495 6.6618 5.5037

JOB |

Energies

Energy Value Units
SCF Done: -2306.65682189 Eh
Zero-point correction 0.775858 Eh
Thermal correction to Energy 0.824654 Eh
Thermal correction to Enthalpy 0.825598 Eh
Thermal correction to Gibbs Free Energy 0.697034 Eh
Sum of electronic and zero-point Energies -2305.880964 Eh
Sum of electronic and thermal Energies -2305.832168 Eh
Sum of electronic and thermal Enthalpies -2305.831224 Eh
Sum of electronic and thermal Free Energies -2305.959788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7218 -3.9194 -2.2035 6.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.7856 -277.3715 -284.0517 -4.3495 6.6617 5.5037

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