GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome17-ts-t2-t3/3e-pcy3-6ome17-ts-t2-t3-opt 3e_pcy3_6ome17_ts_t2_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5719
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H48BO6PPd
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: -2076.33405850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1706 1.8891 1.2880 2.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9710 -253.7257 -244.6948 0.2736 -11.5338 -3.9743

JOB |

Energies

Energy Value Units
SCF Done: -2076.33405850 Eh
Zero-point correction 0.721510 Eh
Thermal correction to Energy 0.764625 Eh
Thermal correction to Enthalpy 0.765569 Eh
Thermal correction to Gibbs Free Energy 0.643712 Eh
Sum of electronic and zero-point Energies -2075.612548 Eh
Sum of electronic and thermal Energies -2075.569434 Eh
Sum of electronic and thermal Enthalpies -2075.568489 Eh
Sum of electronic and thermal Free Energies -2075.690347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1707 1.8891 1.2879 2.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9711 -253.7257 -244.6948 0.2735 -11.5337 -3.9743

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