GENERAL INFO

Title: /3n-cymephos/3n-cymephos-04-ts-c1-c2/3n-cymephos-04-ts-c1-c2-opt 3n-cymephos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4201
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H44BO4PPd
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: -2151.96696236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0788 2.6380 4.1074 4.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8655 -257.4885 -274.2212 -2.6162 10.1407 0.8725

JOB |

Energies

Energy Value Units
SCF Done: -2151.96696236 Eh
Zero-point correction 0.704086 Eh
Thermal correction to Energy 0.745971 Eh
Thermal correction to Enthalpy 0.746916 Eh
Thermal correction to Gibbs Free Energy 0.631756 Eh
Sum of electronic and zero-point Energies -2151.262876 Eh
Sum of electronic and thermal Energies -2151.220991 Eh
Sum of electronic and thermal Enthalpies -2151.220047 Eh
Sum of electronic and thermal Free Energies -2151.335207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0788 2.6381 4.1074 4.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8652 -257.4883 -274.2212 -2.6161 10.1408 0.8726

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