GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee04-ts-ec1-ec2/3m-cyjohnphos-6omee04-ts-ec1-ec2-opt 3m_cyjohnphos_6omee04_ts_ec1_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5405
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: -2461.24202517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4910 -4.1944 -2.3486 5.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.5517 -278.0211 -312.3389 0.9412 3.4718 -5.8638

JOB |

Energies

Energy Value Units
SCF Done: -2461.24202517 Eh
Zero-point correction 0.851602 Eh
Thermal correction to Energy 0.901184 Eh
Thermal correction to Enthalpy 0.902128 Eh
Thermal correction to Gibbs Free Energy 0.769945 Eh
Sum of electronic and zero-point Energies -2460.390423 Eh
Sum of electronic and thermal Energies -2460.340841 Eh
Sum of electronic and thermal Enthalpies -2460.339897 Eh
Sum of electronic and thermal Free Energies -2460.472081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4909 -4.1944 -2.3487 5.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.5515 -278.0208 -312.3388 0.9413 3.4719 -5.8639

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