GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome09-c3/3t-tbujohnphos-6ome09-c3-opt 3t_tbujohnphos_6ome09_c3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5289
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H39O3PPd
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: -1896.77285221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5432 3.3050 -2.6095 4.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5025 -229.9734 -226.3653 3.7174 -15.6192 13.5152

JOB |

Energies

Energy Value Units
SCF Done: -1896.77285221 Eh
Zero-point correction 0.610357 Eh
Thermal correction to Energy 0.649270 Eh
Thermal correction to Enthalpy 0.650214 Eh
Thermal correction to Gibbs Free Energy 0.542121 Eh
Sum of electronic and zero-point Energies -1896.162496 Eh
Sum of electronic and thermal Energies -1896.123582 Eh
Sum of electronic and thermal Enthalpies -1896.122638 Eh
Sum of electronic and thermal Free Energies -1896.230731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5432 3.3050 -2.6095 4.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5025 -229.9735 -226.3653 3.7173 -15.6192 13.5152

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