GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-79-t5ob-2h2o/3w-tbuxphos-79-t5ob-2h2o-opt 3w-tbuxphos-79-t5ob-2h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3541
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H52BO6PPd
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: -2078.75380331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5022 -3.7029 0.3214 4.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2953 -259.2391 -253.2235 4.8162 7.7529 -4.0316

JOB |

Energies

Energy Value Units
SCF Done: -2078.75380331 Eh
Zero-point correction 0.753764 Eh
Thermal correction to Energy 0.802197 Eh
Thermal correction to Enthalpy 0.803141 Eh
Thermal correction to Gibbs Free Energy 0.677320 Eh
Sum of electronic and zero-point Energies -2078.000039 Eh
Sum of electronic and thermal Energies -2077.951606 Eh
Sum of electronic and thermal Enthalpies -2077.950662 Eh
Sum of electronic and thermal Free Energies -2078.076483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5022 -3.7029 0.3215 4.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2955 -259.2390 -253.2235 4.8162 7.7530 -4.0316

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