GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-07-ts-c2-c3 3m-tbudavephos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/931
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H45BNO5PPd
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: -2168.21806549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9105 3.3500 2.4074 5.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7457 -252.4640 -269.2467 3.5080 -0.4678 -8.0003

JOB |

Energies

Energy Value Units
SCF Done: -2168.21806549 Eh
Zero-point correction 0.700572 Eh
Thermal correction to Energy 0.745245 Eh
Thermal correction to Enthalpy 0.746189 Eh
Thermal correction to Gibbs Free Energy 0.627939 Eh
Sum of electronic and zero-point Energies -2167.517494 Eh
Sum of electronic and thermal Energies -2167.472820 Eh
Sum of electronic and thermal Enthalpies -2167.471876 Eh
Sum of electronic and thermal Free Energies -2167.590126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9105 3.3499 2.4074 5.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7460 -252.4639 -269.2466 3.5078 -0.4676 -8.0004

Report data Creative Commons License
This HTML file Creative Commons License