GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-31-xb/3x-tbubrettphos-31-xb-opt 3x-tbubrettphos-31-xb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3465
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H57O3PPd
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: -2287.87817997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7090 5.9382 -3.3048 8.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.7011 -293.9124 -292.1318 -5.5817 8.8961 -3.0298

JOB |

Energies

Energy Value Units
SCF Done: -2287.87817997 Eh
Zero-point correction 0.862349 Eh
Thermal correction to Energy 0.915124 Eh
Thermal correction to Enthalpy 0.916068 Eh
Thermal correction to Gibbs Free Energy 0.780051 Eh
Sum of electronic and zero-point Energies -2287.015831 Eh
Sum of electronic and thermal Energies -2286.963056 Eh
Sum of electronic and thermal Enthalpies -2286.962112 Eh
Sum of electronic and thermal Free Energies -2287.098129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7090 5.9381 -3.3048 8.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.7010 -293.9124 -292.1318 -5.5817 8.8961 -3.0298

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