GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-40-ts-t2-p1 9a-cbujohnphos-40-ts-t2-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2133
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C50H57BO4P2Pd
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: -3071.26519577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4976 2.1334 -2.8362 4.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.4104 -362.7545 -356.3427 -0.4239 4.2284 -0.3840

JOB |

Energies

Energy Value Units
SCF Done: -3071.26519577 Eh
Zero-point correction 0.930391 Eh
Thermal correction to Energy 0.988572 Eh
Thermal correction to Enthalpy 0.989517 Eh
Thermal correction to Gibbs Free Energy 0.835943 Eh
Sum of electronic and zero-point Energies -3070.334804 Eh
Sum of electronic and thermal Energies -3070.276623 Eh
Sum of electronic and thermal Enthalpies -3070.275679 Eh
Sum of electronic and thermal Free Energies -3070.429253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4976 2.1334 -2.8362 4.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.4103 -362.7547 -356.3427 -0.4239 4.2284 -0.3840

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