GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee07-ts-ec2-ec3/3e-pcy3-6omee07-ts-ec2-ec3-opt 3e_pcy3_6omee07_ts_ec2_ec3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5697
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H58BO6PPd
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: -2310.57613751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1042 -3.2487 -0.4268 4.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.4635 -279.9815 -287.7798 -5.8312 2.5012 -1.9082

JOB |

Energies

Energy Value Units
SCF Done: -2310.57613751 Eh
Zero-point correction 0.866316 Eh
Thermal correction to Energy 0.914560 Eh
Thermal correction to Enthalpy 0.915504 Eh
Thermal correction to Gibbs Free Energy 0.784557 Eh
Sum of electronic and zero-point Energies -2309.709822 Eh
Sum of electronic and thermal Energies -2309.661577 Eh
Sum of electronic and thermal Enthalpies -2309.660633 Eh
Sum of electronic and thermal Free Energies -2309.791580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1042 -3.2486 -0.4269 4.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.4637 -279.9816 -287.7798 -5.8310 2.5012 -1.9083

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