GENERAL INFO

Title: /3e-pcy3/3e-pcy3-40-ts-t2-p1/3e-pcy3-40-ts-t2-p1-opt 3e-pcy3-40-ts-t2-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4843
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H77BO4P2Pd
Calculation type: Geometry optimization TS
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: -2931.24025478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6224 1.9069 -2.9536 3.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.6528 -361.0634 -360.2180 4.9675 1.0129 5.1161

JOB |

Energies

Energy Value Units
SCF Done: -2931.24025478 Eh
Zero-point correction 1.137422 Eh
Thermal correction to Energy 1.196338 Eh
Thermal correction to Enthalpy 1.197282 Eh
Thermal correction to Gibbs Free Energy 1.043165 Eh
Sum of electronic and zero-point Energies -2930.102833 Eh
Sum of electronic and thermal Energies -2930.043916 Eh
Sum of electronic and thermal Enthalpies -2930.042972 Eh
Sum of electronic and thermal Free Energies -2930.197089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6224 1.9069 -2.9536 3.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.6530 -361.0635 -360.2180 4.9676 1.0130 5.1160

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