GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne18-ts-et2-et3/3m-cyjohnphos-6cne18-ts-et2-et3-opt 3m_cyjohnphos_6cne18_ts_et2_et3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5457
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H53BNO5PPd
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: -2515.30227037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5528 8.7829 -1.5991 9.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.4474 -329.7446 -308.6236 -41.7828 8.1478 1.9519

JOB |

Energies

Energy Value Units
SCF Done: -2515.30227037 Eh
Zero-point correction 0.843147 Eh
Thermal correction to Energy 0.895700 Eh
Thermal correction to Enthalpy 0.896644 Eh
Thermal correction to Gibbs Free Energy 0.755629 Eh
Sum of electronic and zero-point Energies -2514.459123 Eh
Sum of electronic and thermal Energies -2514.406570 Eh
Sum of electronic and thermal Enthalpies -2514.405626 Eh
Sum of electronic and thermal Free Energies -2514.546641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5528 8.7829 -1.5991 9.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.4476 -329.7445 -308.6236 -41.7829 8.1480 1.9519

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