GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne19-et3-bpinoh/3m-cyjohnphos-6cne19-et3-bpinoh-opt 3m_cyjohnphos_6cne19_et3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5455
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H53BNO5PPd
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: -2515.33725897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3109 -0.4031 -4.0059 9.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.3223 -317.9811 -322.9563 -31.3755 -10.8392 -10.8108

JOB |

Energies

Energy Value Units
SCF Done: -2515.33725897 Eh
Zero-point correction 0.844794 Eh
Thermal correction to Energy 0.896797 Eh
Thermal correction to Enthalpy 0.897741 Eh
Thermal correction to Gibbs Free Energy 0.756247 Eh
Sum of electronic and zero-point Energies -2514.492465 Eh
Sum of electronic and thermal Energies -2514.440462 Eh
Sum of electronic and thermal Enthalpies -2514.439518 Eh
Sum of electronic and thermal Free Energies -2514.581012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3109 -0.4031 -4.0059 9.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.3227 -317.9811 -322.9563 -31.3757 -10.8393 -10.8108

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