GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee02-ts-ecrxt-ec1/3e-pcy3-6omee02-ts-ecrxt-ec1-opt 3e_pcy3_6omee02_ts_ecrxt_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5707
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H56BO5PPd
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: -2234.21778065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6773 1.0036 2.1409 6.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.9349 -283.9499 -262.0797 7.0592 -4.7332 1.4334

JOB |

Energies

Energy Value Units
SCF Done: -2234.21778065 Eh
Zero-point correction 0.840025 Eh
Thermal correction to Energy 0.886184 Eh
Thermal correction to Enthalpy 0.887128 Eh
Thermal correction to Gibbs Free Energy 0.761486 Eh
Sum of electronic and zero-point Energies -2233.377756 Eh
Sum of electronic and thermal Energies -2233.331597 Eh
Sum of electronic and thermal Enthalpies -2233.330652 Eh
Sum of electronic and thermal Free Energies -2233.456295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6774 1.0035 2.1409 6.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.9351 -283.9500 -262.0795 7.0590 -4.7333 1.4334

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