GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-66-t4ob 3n-tbuxphos-66-t4ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/850
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H50BO5PPd
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: -2002.45294923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9095 -3.5221 0.1061 4.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4380 -245.4425 -255.8404 -4.4929 -5.8484 3.6062

JOB |

Energies

Energy Value Units
SCF Done: -2002.45294923 Eh
Zero-point correction 0.730127 Eh
Thermal correction to Energy 0.775670 Eh
Thermal correction to Enthalpy 0.776614 Eh
Thermal correction to Gibbs Free Energy 0.657876 Eh
Sum of electronic and zero-point Energies -2001.722822 Eh
Sum of electronic and thermal Energies -2001.677279 Eh
Sum of electronic and thermal Enthalpies -2001.676335 Eh
Sum of electronic and thermal Free Energies -2001.795074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9095 -3.5221 0.1061 4.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4376 -245.4427 -255.8404 -4.4931 -5.8484 3.6063

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