GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee07-ts-ec2-ec3/3t-tbujohnphos-6omee07-ts-ec2-ec3-opt 3t_tbujohnphos_6omee07_ts_ec2_ec3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5251
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H52BO6PPd
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: -2383.01334045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9397 2.7880 1.7078 3.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.8322 -273.5681 -293.6747 -10.0933 6.8191 -8.5891

JOB |

Energies

Energy Value Units
SCF Done: -2383.01334045 Eh
Zero-point correction 0.802430 Eh
Thermal correction to Energy 0.853040 Eh
Thermal correction to Enthalpy 0.853984 Eh
Thermal correction to Gibbs Free Energy 0.721088 Eh
Sum of electronic and zero-point Energies -2382.210910 Eh
Sum of electronic and thermal Energies -2382.160300 Eh
Sum of electronic and thermal Enthalpies -2382.159356 Eh
Sum of electronic and thermal Free Energies -2382.292253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9397 2.7880 1.7078 3.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.8320 -273.5678 -293.6745 -10.0933 6.8188 -8.5890

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