GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee15-ts-et1-et2/3e-pcy3-6omee15-ts-et1-et2-opt 3e_pcy3_6omee15_ts_et1_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5687
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H56BO5PPd
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: -2234.21438855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7814 -0.5069 -0.8749 1.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8885 -281.6185 -274.5150 3.2767 14.7438 0.8191

JOB |

Energies

Energy Value Units
SCF Done: -2234.21438855 Eh
Zero-point correction 0.839453 Eh
Thermal correction to Energy 0.886164 Eh
Thermal correction to Enthalpy 0.887108 Eh
Thermal correction to Gibbs Free Energy 0.757255 Eh
Sum of electronic and zero-point Energies -2233.374935 Eh
Sum of electronic and thermal Energies -2233.328224 Eh
Sum of electronic and thermal Enthalpies -2233.327280 Eh
Sum of electronic and thermal Free Energies -2233.457134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7814 -0.5069 -0.8749 1.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8886 -281.6186 -274.5150 3.2766 14.7438 0.8192

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