GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-13-t1 3n-tbuxphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2311
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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: -2311.27618358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1104 1.5123 2.3299 4.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.6752 -290.0891 -307.5166 0.4981 -8.8369 -7.7756

JOB |

Energies

Energy Value Units
SCF Done: -2311.27618358 Eh
Zero-point correction 0.848846 Eh
Thermal correction to Energy 0.901469 Eh
Thermal correction to Enthalpy 0.902413 Eh
Thermal correction to Gibbs Free Energy 0.767294 Eh
Sum of electronic and zero-point Energies -2310.427337 Eh
Sum of electronic and thermal Energies -2310.374714 Eh
Sum of electronic and thermal Enthalpies -2310.373770 Eh
Sum of electronic and thermal Free Energies -2310.508890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1103 1.5123 2.3300 4.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.6757 -290.0893 -307.5167 0.4983 -8.8369 -7.7757

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