GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-34-ya 3n-tbuxphos-34-ya-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2291
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: -2311.27972795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0039 5.5745 -2.1447 8.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.5645 -281.6472 -300.4197 -4.9130 3.8391 4.8339

JOB |

Energies

Energy Value Units
SCF Done: -2311.27972795 Eh
Zero-point correction 0.849248 Eh
Thermal correction to Energy 0.901689 Eh
Thermal correction to Enthalpy 0.902633 Eh
Thermal correction to Gibbs Free Energy 0.767486 Eh
Sum of electronic and zero-point Energies -2310.430480 Eh
Sum of electronic and thermal Energies -2310.378039 Eh
Sum of electronic and thermal Enthalpies -2310.377095 Eh
Sum of electronic and thermal Free Energies -2310.512242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0039 5.5745 -2.1448 8.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.5649 -281.6471 -300.4198 -4.9129 3.8393 4.8341

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