GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne13-ts-etrxt-et1/3m-cyjohnphos-6cne13-ts-etrxt-et1-opt 3m_cyjohnphos_6cne13_ts_etrxt_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5467
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H51BNO4PPd
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: -2439.00132643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2830 3.6581 1.6050 9.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.7097 -345.6352 -309.9263 26.9866 -2.3546 -4.7639

JOB |

Energies

Energy Value Units
SCF Done: -2439.00132643 Eh
Zero-point correction 0.819812 Eh
Thermal correction to Energy 0.868245 Eh
Thermal correction to Enthalpy 0.869189 Eh
Thermal correction to Gibbs Free Energy 0.739339 Eh
Sum of electronic and zero-point Energies -2438.181515 Eh
Sum of electronic and thermal Energies -2438.133082 Eh
Sum of electronic and thermal Enthalpies -2438.132137 Eh
Sum of electronic and thermal Free Energies -2438.261987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2830 3.6581 1.6050 9.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.7097 -345.6354 -309.9263 26.9866 -2.3545 -4.7641

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