GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome17-ts-t2-t3/3t-tbujohnphos-6ome17-ts-t2-t3-opt 3t_tbujohnphos_6ome17_ts_t2_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5273
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H42BO6PPd
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: -2148.78405614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8407 1.5827 1.8818 2.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3590 -238.3233 -267.1742 -15.8344 0.9477 2.7879

JOB |

Energies

Energy Value Units
SCF Done: -2148.78405614 Eh
Zero-point correction 0.658261 Eh
Thermal correction to Energy 0.703533 Eh
Thermal correction to Enthalpy 0.704477 Eh
Thermal correction to Gibbs Free Energy 0.580828 Eh
Sum of electronic and zero-point Energies -2148.125795 Eh
Sum of electronic and thermal Energies -2148.080523 Eh
Sum of electronic and thermal Enthalpies -2148.079579 Eh
Sum of electronic and thermal Free Energies -2148.203228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8407 1.5827 1.8818 2.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3587 -238.3231 -267.1742 -15.8345 0.9477 2.7879

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