GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee13-ts-etrxt-et1/3t-tbujohnphos-6omee13-ts-etrxt-et1-opt 3t_tbujohnphos_6omee13_ts_etrxt_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5245
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H50BO5PPd
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: -2306.66330971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4611 -1.0601 -3.4541 7.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.8601 -265.1831 -288.3097 3.4627 4.5011 11.6257

JOB |

Energies

Energy Value Units
SCF Done: -2306.66330971 Eh
Zero-point correction 0.777913 Eh
Thermal correction to Energy 0.825751 Eh
Thermal correction to Enthalpy 0.826695 Eh
Thermal correction to Gibbs Free Energy 0.701102 Eh
Sum of electronic and zero-point Energies -2305.885397 Eh
Sum of electronic and thermal Energies -2305.837559 Eh
Sum of electronic and thermal Enthalpies -2305.836615 Eh
Sum of electronic and thermal Free Energies -2305.962208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4611 -1.0601 -3.4540 7.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.8603 -265.1832 -288.3096 3.4626 4.5011 11.6257

Report data Creative Commons License
This HTML file Creative Commons License