GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome14-ts-t1-t2/3e-pcy3-6ome14-ts-t1-t2-opt 3e_pcy3_6ome14_ts_t1_t2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5725
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H46BO5PPd
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: -2000.02297762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1820 -1.2478 2.9868 3.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2159 -249.1520 -238.0359 -4.8694 -15.1066 12.2585

JOB |

Energies

Energy Value Units
SCF Done: -2000.02297762 Eh
Zero-point correction 0.696579 Eh
Thermal correction to Energy 0.736571 Eh
Thermal correction to Enthalpy 0.737515 Eh
Thermal correction to Gibbs Free Energy 0.622441 Eh
Sum of electronic and zero-point Energies -1999.326398 Eh
Sum of electronic and thermal Energies -1999.286407 Eh
Sum of electronic and thermal Enthalpies -1999.285463 Eh
Sum of electronic and thermal Free Energies -1999.400536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1820 -1.2477 2.9868 3.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2166 -249.1520 -238.0359 -4.8695 -15.1066 12.2586

Report data Creative Commons License
This HTML file Creative Commons License