GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-02-ts-rxt-c1/3h-ptbu3-02-ts-rxt-c1-opt 3h-ptbu3-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4663
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H38BO4PPd
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: -1653.84437731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5125 4.9742 -0.6279 5.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7888 -201.7973 -192.3223 -5.7145 -5.0249 -2.5140

JOB |

Energies

Energy Value Units
SCF Done: -1653.84437731 Eh
Zero-point correction 0.554240 Eh
Thermal correction to Energy 0.589298 Eh
Thermal correction to Enthalpy 0.590242 Eh
Thermal correction to Gibbs Free Energy 0.492586 Eh
Sum of electronic and zero-point Energies -1653.290137 Eh
Sum of electronic and thermal Energies -1653.255079 Eh
Sum of electronic and thermal Enthalpies -1653.254135 Eh
Sum of electronic and thermal Free Energies -1653.351792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5125 4.9741 -0.6279 5.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7890 -201.7973 -192.3222 -5.7144 -5.0249 -2.5140

Report data Creative Commons License
This HTML file Creative Commons License