GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-12-ts-rxt-t1/3aa-adbrettphos-12-ts-rxt-t1-opt 3aa-adbrettphos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5127
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C53H72BO6PPd
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: -3003.56165472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5232 4.1777 -2.6681 9.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.4636 -382.6119 -390.3815 2.1706 8.8115 -13.1606

JOB |

Energies

Energy Value Units
SCF Done: -3003.56165472 Eh
Zero-point correction 1.129073 Eh
Thermal correction to Energy 1.190283 Eh
Thermal correction to Enthalpy 1.191227 Eh
Thermal correction to Gibbs Free Energy 1.038510 Eh
Sum of electronic and zero-point Energies -3002.432581 Eh
Sum of electronic and thermal Energies -3002.371372 Eh
Sum of electronic and thermal Enthalpies -3002.370427 Eh
Sum of electronic and thermal Free Energies -3002.523145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5232 4.1778 -2.6680 9.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.4647 -382.6119 -390.3817 2.1707 8.8115 -13.1607

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