GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne02-ts-ecrxt-ec1/3e-pcy3-6cne02-ts-ecrxt-ec1-opt 3e_pcy3_6cne02_ts_ecrxt_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5781
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: -2211.97879850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3278 1.0469 -4.3176 6.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.1412 -276.5196 -332.4437 6.9236 -10.2938 1.9884

JOB |

Energies

Energy Value Units
SCF Done: -2211.97879850 Eh
Zero-point correction 0.807179 Eh
Thermal correction to Energy 0.852613 Eh
Thermal correction to Enthalpy 0.853557 Eh
Thermal correction to Gibbs Free Energy 0.729179 Eh
Sum of electronic and zero-point Energies -2211.171619 Eh
Sum of electronic and thermal Energies -2211.126186 Eh
Sum of electronic and thermal Enthalpies -2211.125241 Eh
Sum of electronic and thermal Free Energies -2211.249619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3278 1.0469 -4.3177 6.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.1413 -276.5196 -332.4441 6.9235 -10.2939 1.9883

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