GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn12-ts-rxt-t1/3e-pcy3-6cn12-ts-rxt-t1-opt 3e_pcy3_6cn12_ts_rxt_t1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5803
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H43BNO4PPd
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: -1977.79067780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7448 -1.9352 -1.6124 7.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8692 -281.3593 -237.4430 -9.8314 8.0362 3.4828

JOB |

Energies

Energy Value Units
SCF Done: -1977.79067780 Eh
Zero-point correction 0.665220 Eh
Thermal correction to Energy 0.703711 Eh
Thermal correction to Enthalpy 0.704655 Eh
Thermal correction to Gibbs Free Energy 0.594313 Eh
Sum of electronic and zero-point Energies -1977.125458 Eh
Sum of electronic and thermal Energies -1977.086967 Eh
Sum of electronic and thermal Enthalpies -1977.086023 Eh
Sum of electronic and thermal Free Energies -1977.196365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7448 -1.9352 -1.6124 7.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8692 -281.3594 -237.4431 -9.8315 8.0363 3.4828

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