GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-18-t3-boh3 3o-tbubrettphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2261
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: -2616.20070196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4876 -6.5247 0.9202 7.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.6438 -332.6430 -315.1113 13.5696 1.9601 2.0295

JOB |

Energies

Energy Value Units
SCF Done: -2616.20070196 Eh
Zero-point correction 0.936614 Eh
Thermal correction to Energy 0.997629 Eh
Thermal correction to Enthalpy 0.998573 Eh
Thermal correction to Gibbs Free Energy 0.841983 Eh
Sum of electronic and zero-point Energies -2615.264088 Eh
Sum of electronic and thermal Energies -2615.203073 Eh
Sum of electronic and thermal Enthalpies -2615.202129 Eh
Sum of electronic and thermal Free Energies -2615.358719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4876 -6.5246 0.9202 7.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.6437 -332.6429 -315.1112 13.5697 1.9602 2.0296

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