GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn12-ts-rxt-t1/3m-cyjohnphos-6cn12-ts-rxt-t1-opt 3m_cyjohnphos_6cn12_ts_rxt_t1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5505
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H41BNO4PPd
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: -2204.80841253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4390 3.1558 3.3417 8.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.6071 -307.8260 -267.1215 19.7775 5.0525 -7.2389

JOB |

Energies

Energy Value Units
SCF Done: -2204.80841253 Eh
Zero-point correction 0.675935 Eh
Thermal correction to Energy 0.718261 Eh
Thermal correction to Enthalpy 0.719205 Eh
Thermal correction to Gibbs Free Energy 0.600979 Eh
Sum of electronic and zero-point Energies -2204.132477 Eh
Sum of electronic and thermal Energies -2204.090152 Eh
Sum of electronic and thermal Enthalpies -2204.089208 Eh
Sum of electronic and thermal Free Energies -2204.207433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4390 3.1557 3.3416 8.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.6074 -307.8260 -267.1215 19.7776 5.0524 -7.2389

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