GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee18-ts-et2-et3/3t-tbujohnphos-6omee18-ts-et2-et3-opt 3t_tbujohnphos_6omee18_ts_et2_et3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5235
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: -2382.97299782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3822 0.3786 3.6659 4.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.3435 -293.6437 -295.2667 -16.7311 -6.4606 8.8646

JOB |

Energies

Energy Value Units
SCF Done: -2382.97299782 Eh
Zero-point correction 0.800998 Eh
Thermal correction to Energy 0.852829 Eh
Thermal correction to Enthalpy 0.853773 Eh
Thermal correction to Gibbs Free Energy 0.716956 Eh
Sum of electronic and zero-point Energies -2382.172000 Eh
Sum of electronic and thermal Energies -2382.120169 Eh
Sum of electronic and thermal Enthalpies -2382.119225 Eh
Sum of electronic and thermal Free Energies -2382.256042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3821 0.3786 3.6660 4.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.3445 -293.6438 -295.2669 -16.7308 -6.4608 8.8648

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