GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-07-ts-c2-c3/3aa-adbrettphos-07-ts-c2-c3-opt 3aa-adbrettphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5137
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: -3079.90811136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8437 2.6475 3.6186 5.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.0539 -395.9909 -380.1394 6.3294 1.0473 3.5199

JOB |

Energies

Energy Value Units
SCF Done: -3079.90811136 Eh
Zero-point correction 1.154575 Eh
Thermal correction to Energy 1.218474 Eh
Thermal correction to Enthalpy 1.219419 Eh
Thermal correction to Gibbs Free Energy 1.061009 Eh
Sum of electronic and zero-point Energies -3078.753536 Eh
Sum of electronic and thermal Energies -3078.689637 Eh
Sum of electronic and thermal Enthalpies -3078.688693 Eh
Sum of electronic and thermal Free Energies -3078.847103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8436 2.6476 3.6186 5.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.0543 -395.9913 -380.1399 6.3292 1.0475 3.5199

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