GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-53-ts-ref 3k-tbujohnphos-53-ts-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1004
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H37O4PPd
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: -1704.37898170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7333 -1.2378 -2.0845 2.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6138 -206.2712 -199.7252 5.5770 -0.9654 3.4510

JOB |

Energies

Energy Value Units
SCF Done: -1704.37898170 Eh
Zero-point correction 0.554291 Eh
Thermal correction to Energy 0.588816 Eh
Thermal correction to Enthalpy 0.589760 Eh
Thermal correction to Gibbs Free Energy 0.490716 Eh
Sum of electronic and zero-point Energies -1703.824691 Eh
Sum of electronic and thermal Energies -1703.790166 Eh
Sum of electronic and thermal Enthalpies -1703.789222 Eh
Sum of electronic and thermal Free Energies -1703.888266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7333 -1.2378 -2.0845 2.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6137 -206.2712 -199.7252 5.5770 -0.9654 3.4510

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