GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-11-c4/3x-tbubrettphos-11-c4-opt 3x-tbubrettphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3505
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H59O4PPd
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: -2364.13456953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6061 1.8127 -4.6980 5.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.9584 -278.9967 -314.6252 -5.9185 -11.2127 -4.2660

JOB |

Energies

Energy Value Units
SCF Done: -2364.13456953 Eh
Zero-point correction 0.887453 Eh
Thermal correction to Energy 0.942436 Eh
Thermal correction to Enthalpy 0.943380 Eh
Thermal correction to Gibbs Free Energy 0.801981 Eh
Sum of electronic and zero-point Energies -2363.247117 Eh
Sum of electronic and thermal Energies -2363.192134 Eh
Sum of electronic and thermal Enthalpies -2363.191189 Eh
Sum of electronic and thermal Free Energies -2363.332589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6061 1.8128 -4.6980 5.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.9587 -278.9968 -314.6252 -5.9183 -11.2127 -4.2660

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