GENERAL INFO

Title: /3n-cymephos/3n-cymephos-23-ts-c5-c6/3n-cymephos-23-ts-c5-c6-opt 3n-cymephos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4163
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H46BO5PPd
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: -2228.28108448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6067 5.5517 -2.8666 6.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.7327 -283.2180 -270.5084 3.4102 1.4178 -3.6910

JOB |

Energies

Energy Value Units
SCF Done: -2228.28108448 Eh
Zero-point correction 0.725650 Eh
Thermal correction to Energy 0.769436 Eh
Thermal correction to Enthalpy 0.770380 Eh
Thermal correction to Gibbs Free Energy 0.650146 Eh
Sum of electronic and zero-point Energies -2227.555435 Eh
Sum of electronic and thermal Energies -2227.511649 Eh
Sum of electronic and thermal Enthalpies -2227.510704 Eh
Sum of electronic and thermal Free Energies -2227.630938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6067 5.5516 -2.8666 6.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.7333 -283.2180 -270.5087 3.4102 1.4178 -3.6909

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