GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne04-ts-ec1-ec2/3m-cyjohnphos-6cne04-ts-ec1-ec2-opt 3m_cyjohnphos_6cne04_ts_ec1_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5479
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: -2439.00344429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5833 3.1059 -0.9677 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.8763 -353.0830 -309.3767 1.6045 2.9554 -21.4338

JOB |

Energies

Energy Value Units
SCF Done: -2439.00344429 Eh
Zero-point correction 0.818825 Eh
Thermal correction to Energy 0.867570 Eh
Thermal correction to Enthalpy 0.868514 Eh
Thermal correction to Gibbs Free Energy 0.737834 Eh
Sum of electronic and zero-point Energies -2438.184619 Eh
Sum of electronic and thermal Energies -2438.135875 Eh
Sum of electronic and thermal Enthalpies -2438.134931 Eh
Sum of electronic and thermal Free Energies -2438.265610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5833 3.1060 -0.9677 3.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.8765 -353.0838 -309.3769 1.6046 2.9553 -21.4337

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