GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-14-ts-t1-t2 9a-cbujohnphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/661
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H34BO4PPd
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: -1955.72426935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0521 -0.4051 0.4899 4.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1548 -227.6571 -236.5010 -2.6315 -6.2732 7.7478

JOB |

Energies

Energy Value Units
SCF Done: -1955.72426935 Eh
Zero-point correction 0.561906 Eh
Thermal correction to Energy 0.598786 Eh
Thermal correction to Enthalpy 0.599730 Eh
Thermal correction to Gibbs Free Energy 0.492704 Eh
Sum of electronic and zero-point Energies -1955.162363 Eh
Sum of electronic and thermal Energies -1955.125483 Eh
Sum of electronic and thermal Enthalpies -1955.124539 Eh
Sum of electronic and thermal Free Energies -1955.231565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0521 -0.4052 0.4899 4.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1544 -227.6572 -236.5010 -2.6312 -6.2730 7.7478

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