GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-08-c3-boh3 3o-tbubrettphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2271
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
Calculation type: Geometry optimization Minimum
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: -2616.23640082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8965 -0.4886 2.8622 4.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.4965 -329.5497 -307.9250 -7.7418 1.9696 -2.7466

JOB |

Energies

Energy Value Units
SCF Done: -2616.23640082 Eh
Zero-point correction 0.938256 Eh
Thermal correction to Energy 0.997829 Eh
Thermal correction to Enthalpy 0.998773 Eh
Thermal correction to Gibbs Free Energy 0.848376 Eh
Sum of electronic and zero-point Energies -2615.298145 Eh
Sum of electronic and thermal Energies -2615.238572 Eh
Sum of electronic and thermal Enthalpies -2615.237628 Eh
Sum of electronic and thermal Free Energies -2615.388025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8965 -0.4886 2.8622 4.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.4965 -329.5495 -307.9249 -7.7419 1.9696 -2.7466

Report data Creative Commons License
This HTML file Creative Commons License