GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne04-ts-ec1-ec2/3e-pcy3-6cne04-ts-ec1-ec2-opt 3e_pcy3_6cne04_ts_ec1_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5777
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: -2211.98319253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2170 1.9722 1.7086 3.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.2282 -307.1798 -303.2554 -6.8464 -2.5234 -31.6095

JOB |

Energies

Energy Value Units
SCF Done: -2211.98319253 Eh
Zero-point correction 0.807564 Eh
Thermal correction to Energy 0.852805 Eh
Thermal correction to Enthalpy 0.853749 Eh
Thermal correction to Gibbs Free Energy 0.731016 Eh
Sum of electronic and zero-point Energies -2211.175629 Eh
Sum of electronic and thermal Energies -2211.130388 Eh
Sum of electronic and thermal Enthalpies -2211.129444 Eh
Sum of electronic and thermal Free Energies -2211.252176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2170 1.9722 1.7086 3.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.2281 -307.1798 -303.2554 -6.8464 -2.5234 -31.6095

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