GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-04-ts-c1-c2/9e-pcbu3-04-ts-c1-c2-opt 9e-pcbu3-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2985
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H32BO4PPd
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: -1650.20596671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8447 -4.5248 0.4249 5.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2994 -196.3563 -183.9645 -0.0851 1.4799 -0.6727

JOB |

Energies

Energy Value Units
SCF Done: -1650.20596671 Eh
Zero-point correction 0.492742 Eh
Thermal correction to Energy 0.524108 Eh
Thermal correction to Enthalpy 0.525052 Eh
Thermal correction to Gibbs Free Energy 0.431374 Eh
Sum of electronic and zero-point Energies -1649.713225 Eh
Sum of electronic and thermal Energies -1649.681859 Eh
Sum of electronic and thermal Enthalpies -1649.680915 Eh
Sum of electronic and thermal Free Energies -1649.774592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8447 -4.5248 0.4249 5.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2993 -196.3562 -183.9645 -0.0851 1.4800 -0.6727

Report data Creative Commons License
This HTML file Creative Commons License