GENERAL INFO

Title: /2h-pcy2tbu/2h-pcy2tbu-23-ts-c5-c6 2h-pcy2tbu-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1727
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: -1884.73590334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3983 5.7508 -0.3428 5.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1534 -236.6489 -224.7353 -3.3998 2.0924 -0.3225

JOB |

Energies

Energy Value Units
SCF Done: -1884.73590334 Eh
Zero-point correction 0.650269 Eh
Thermal correction to Energy 0.688306 Eh
Thermal correction to Enthalpy 0.689250 Eh
Thermal correction to Gibbs Free Energy 0.582634 Eh
Sum of electronic and zero-point Energies -1884.085634 Eh
Sum of electronic and thermal Energies -1884.047597 Eh
Sum of electronic and thermal Enthalpies -1884.046653 Eh
Sum of electronic and thermal Free Energies -1884.153269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3984 5.7508 -0.3428 5.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1531 -236.6490 -224.7354 -3.3999 2.0925 -0.3224

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