GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-36-ts-rxt-yb/3aa-adbrettphos-36-ts-rxt-yb-opt 3aa-adbrettphos-36-ts-rxt-yb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5095
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: -3079.86358132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3613 4.3617 4.1002 8.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.6437 -393.9352 -391.1152 -6.3841 -11.6194 11.7200

JOB |

Energies

Energy Value Units
SCF Done: -3079.86358132 Eh
Zero-point correction 1.154752 Eh
Thermal correction to Energy 1.218315 Eh
Thermal correction to Enthalpy 1.219259 Eh
Thermal correction to Gibbs Free Energy 1.061272 Eh
Sum of electronic and zero-point Energies -3078.708829 Eh
Sum of electronic and thermal Energies -3078.645267 Eh
Sum of electronic and thermal Enthalpies -3078.644323 Eh
Sum of electronic and thermal Free Energies -3078.802309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3613 4.3616 4.1003 8.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.6444 -393.9357 -391.1155 -6.3841 -11.6192 11.7200

Report data Creative Commons License
This HTML file Creative Commons License