GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne15-ts-et1-et2/3e-pcy3-6cne15-ts-et1-et2-opt 3e_pcy3_6cne15_ts_et1_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5761
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H53BNO4PPd
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: -2211.97530008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7287 -3.8078 -4.1059 8.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.7654 -299.5489 -283.4646 -35.4060 -17.0344 -19.2430

JOB |

Energies

Energy Value Units
SCF Done: -2211.97530008 Eh
Zero-point correction 0.806600 Eh
Thermal correction to Energy 0.852553 Eh
Thermal correction to Enthalpy 0.853497 Eh
Thermal correction to Gibbs Free Energy 0.725275 Eh
Sum of electronic and zero-point Energies -2211.168700 Eh
Sum of electronic and thermal Energies -2211.122747 Eh
Sum of electronic and thermal Enthalpies -2211.121803 Eh
Sum of electronic and thermal Free Energies -2211.250025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7287 -3.8078 -4.1058 8.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.7653 -299.5489 -283.4645 -35.4060 -17.0343 -19.2428

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