GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-07-ts-c2-c3/3f-pcy2tbu-07-ts-c2-c3-opt 3f-pcy2tbu-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4761
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H44BO5PPd
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: -1884.78362063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0410 4.5891 -0.2405 4.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9862 -230.9256 -223.6293 5.6916 4.3097 0.7459

JOB |

Energies

Energy Value Units
SCF Done: -1884.78362063 Eh
Zero-point correction 0.655167 Eh
Thermal correction to Energy 0.693298 Eh
Thermal correction to Enthalpy 0.694242 Eh
Thermal correction to Gibbs Free Energy 0.587230 Eh
Sum of electronic and zero-point Energies -1884.128453 Eh
Sum of electronic and thermal Energies -1884.090323 Eh
Sum of electronic and thermal Enthalpies -1884.089379 Eh
Sum of electronic and thermal Free Energies -1884.196391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0410 4.5890 -0.2405 4.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9868 -230.9257 -223.6294 5.6916 4.3097 0.7459

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