GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne13-ts-etrxt-et1/3e-pcy3-6cne13-ts-etrxt-et1-opt 3e_pcy3_6cne13_ts_etrxt_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5765
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: -2211.98391005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9630 -2.7605 -2.0490 7.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.5739 -315.4040 -278.8738 -15.8170 3.6260 -10.3117

JOB |

Energies

Energy Value Units
SCF Done: -2211.98391005 Eh
Zero-point correction 0.807736 Eh
Thermal correction to Energy 0.852891 Eh
Thermal correction to Enthalpy 0.853836 Eh
Thermal correction to Gibbs Free Energy 0.729851 Eh
Sum of electronic and zero-point Energies -2211.176174 Eh
Sum of electronic and thermal Energies -2211.131019 Eh
Sum of electronic and thermal Enthalpies -2211.130074 Eh
Sum of electronic and thermal Free Energies -2211.254059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9631 -2.7605 -2.0489 7.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.5739 -315.4040 -278.8739 -15.8170 3.6261 -10.3117

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