GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn17-ts-t2-t3/3e-pcy3-6cn17-ts-t2-t3-opt 3e_pcy3_6cn17_ts_t2_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5793
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H45BNO5PPd
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: -2054.09885401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5548 2.3697 -0.1144 8.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.2919 -248.6239 -241.3190 -6.9890 4.0352 -1.7291

JOB |

Energies

Energy Value Units
SCF Done: -2054.09885401 Eh
Zero-point correction 0.689045 Eh
Thermal correction to Energy 0.731272 Eh
Thermal correction to Enthalpy 0.732217 Eh
Thermal correction to Gibbs Free Energy 0.612171 Eh
Sum of electronic and zero-point Energies -2053.409809 Eh
Sum of electronic and thermal Energies -2053.367582 Eh
Sum of electronic and thermal Enthalpies -2053.366637 Eh
Sum of electronic and thermal Free Energies -2053.486683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5548 2.3697 -0.1143 8.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.2924 -248.6240 -241.3190 -6.9892 4.0349 -1.7291

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