GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome17-ts-t2-t3/3m-cyjohnphos-6ome17-ts-t2-t3-opt 3m_cyjohnphos_6ome17_ts_t2_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5421
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H46BO6PPd
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: -2303.35722548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9223 1.4350 1.7324 2.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9931 -274.5629 -289.6223 -12.5403 -8.0858 12.1659

JOB |

Energies

Energy Value Units
SCF Done: -2303.35722548 Eh
Zero-point correction 0.732814 Eh
Thermal correction to Energy 0.779275 Eh
Thermal correction to Enthalpy 0.780219 Eh
Thermal correction to Gibbs Free Energy 0.651554 Eh
Sum of electronic and zero-point Energies -2302.624411 Eh
Sum of electronic and thermal Energies -2302.577951 Eh
Sum of electronic and thermal Enthalpies -2302.577007 Eh
Sum of electronic and thermal Free Energies -2302.705671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9223 1.4350 1.7324 2.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9931 -274.5629 -289.6223 -12.5403 -8.0859 12.1659

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