GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-19-t3 3k-tbujohnphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1032
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H37O2PPd
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: -1782.43908108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7183 2.6282 2.1434 4.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6399 -221.1884 -223.2800 -5.2119 3.3033 -1.5510

JOB |

Energies

Energy Value Units
SCF Done: -1782.43908108 Eh
Zero-point correction 0.579362 Eh
Thermal correction to Energy 0.615748 Eh
Thermal correction to Enthalpy 0.616692 Eh
Thermal correction to Gibbs Free Energy 0.513785 Eh
Sum of electronic and zero-point Energies -1781.859719 Eh
Sum of electronic and thermal Energies -1781.823333 Eh
Sum of electronic and thermal Enthalpies -1781.822389 Eh
Sum of electronic and thermal Free Energies -1781.925296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7183 2.6282 2.1434 4.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6399 -221.1883 -223.2800 -5.2119 3.3033 -1.5510

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