GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn09-c3/3m-cyjohnphos-6cn09-c3-opt 3m_cyjohnphos_6cn09_c3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5511
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H40NO2PPd
Calculation type: Geometry optimization Minimum
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: -2029.11243379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4029 2.2744 -2.0818 8.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.1116 -247.5686 -252.6570 3.0656 -9.2980 7.4687

JOB |

Energies

Energy Value Units
SCF Done: -2029.11243379 Eh
Zero-point correction 0.652715 Eh
Thermal correction to Energy 0.692021 Eh
Thermal correction to Enthalpy 0.692965 Eh
Thermal correction to Gibbs Free Energy 0.580323 Eh
Sum of electronic and zero-point Energies -2028.459719 Eh
Sum of electronic and thermal Energies -2028.420413 Eh
Sum of electronic and thermal Enthalpies -2028.419469 Eh
Sum of electronic and thermal Free Energies -2028.532111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4029 2.2744 -2.0818 8.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.1122 -247.5686 -252.6571 3.0659 -9.2978 7.4687

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