GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-25-ts-t5-t6/3aa-adbrettphos-25-ts-t5-t6-opt 3aa-adbrettphos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5101
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C53H74BO7PPd
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: -3079.85830697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1803 -1.7167 0.9198 4.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.8270 -386.4562 -397.5317 -2.1797 9.4591 -17.3047

JOB |

Energies

Energy Value Units
SCF Done: -3079.85830697 Eh
Zero-point correction 1.148743 Eh
Thermal correction to Energy 1.213234 Eh
Thermal correction to Enthalpy 1.214178 Eh
Thermal correction to Gibbs Free Energy 1.052588 Eh
Sum of electronic and zero-point Energies -3078.709564 Eh
Sum of electronic and thermal Energies -3078.645073 Eh
Sum of electronic and thermal Enthalpies -3078.644129 Eh
Sum of electronic and thermal Free Energies -3078.805719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1803 -1.7167 0.9198 4.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.8265 -386.4555 -397.5312 -2.1798 9.4592 -17.3048

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