GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6omee04-ts-ec1-ec2/3h-ptbu3-6omee04-ts-ec1-ec2-opt 3h_ptbu3_6omee04_ts_ec1_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5555
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H50BO5PPd
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: -2002.35025092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9179 3.2445 4.0797 5.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8046 -237.8450 -237.0875 1.0003 -10.7809 9.5520

JOB |

Energies

Energy Value Units
SCF Done: -2002.35025092 Eh
Zero-point correction 0.728000 Eh
Thermal correction to Energy 0.772381 Eh
Thermal correction to Enthalpy 0.773326 Eh
Thermal correction to Gibbs Free Energy 0.655109 Eh
Sum of electronic and zero-point Energies -2001.622251 Eh
Sum of electronic and thermal Energies -2001.577870 Eh
Sum of electronic and thermal Enthalpies -2001.576925 Eh
Sum of electronic and thermal Free Energies -2001.695142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9179 3.2444 4.0798 5.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8048 -237.8451 -237.0876 1.0004 -10.7810 9.5522

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