GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-23-ts-c5-c6/3aa-adbrettphos-23-ts-c5-c6-opt 3aa-adbrettphos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5105
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: -3079.85915571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8939 -0.4763 -5.1763 7.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.8868 -393.3700 -381.0776 8.6188 -7.8609 -10.1611

JOB |

Energies

Energy Value Units
SCF Done: -3079.85915571 Eh
Zero-point correction 1.149258 Eh
Thermal correction to Energy 1.213218 Eh
Thermal correction to Enthalpy 1.214162 Eh
Thermal correction to Gibbs Free Energy 1.055333 Eh
Sum of electronic and zero-point Energies -3078.709897 Eh
Sum of electronic and thermal Energies -3078.645938 Eh
Sum of electronic and thermal Enthalpies -3078.644994 Eh
Sum of electronic and thermal Free Energies -3078.803823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8939 -0.4763 -5.1763 7.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.8867 -393.3698 -381.0777 8.6189 -7.8609 -10.1612

Report data Creative Commons License
This HTML file Creative Commons License