GENERAL INFO

Title: /3g-sphos/3g-sphos-14-ts-t1-t2 3g-sphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2456
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H46BO6PPd
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: -2341.36915901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3778 -2.2700 -0.4431 3.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.2023 -288.7417 -270.0420 5.3506 2.3203 3.5102

JOB |

Energies

Energy Value Units
SCF Done: -2341.36915901 Eh
Zero-point correction 0.740457 Eh
Thermal correction to Energy 0.786103 Eh
Thermal correction to Enthalpy 0.787047 Eh
Thermal correction to Gibbs Free Energy 0.662552 Eh
Sum of electronic and zero-point Energies -2340.628702 Eh
Sum of electronic and thermal Energies -2340.583056 Eh
Sum of electronic and thermal Enthalpies -2340.582112 Eh
Sum of electronic and thermal Free Energies -2340.706607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3778 -2.2700 -0.4431 3.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.2024 -288.7419 -270.0421 5.3507 2.3204 3.5101

Report data Creative Commons License
This HTML file Creative Commons License