GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee13-ts-etrxt-et1/3m-cyjohnphos-6omee13-ts-etrxt-et1-opt 3m_cyjohnphos_6omee13_ts_etrxt_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5393
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H54BO5PPd
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: -2461.23640593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6944 -2.6934 -0.5155 6.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.2840 -288.2405 -313.4874 -7.0991 -11.8069 9.6275

JOB |

Energies

Energy Value Units
SCF Done: -2461.23640593 Eh
Zero-point correction 0.852444 Eh
Thermal correction to Energy 0.901664 Eh
Thermal correction to Enthalpy 0.902608 Eh
Thermal correction to Gibbs Free Energy 0.771434 Eh
Sum of electronic and zero-point Energies -2460.383962 Eh
Sum of electronic and thermal Energies -2460.334742 Eh
Sum of electronic and thermal Enthalpies -2460.333798 Eh
Sum of electronic and thermal Free Energies -2460.464972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6944 -2.6934 -0.5155 6.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.2840 -288.2404 -313.4874 -7.0992 -11.8069 9.6275

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