GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-13-t1/3m-cyjohnphos-13-t1-opt 3m-cyjohnphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4291
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H42BO4PPd
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: -2112.74707583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5187 -0.3230 0.0470 3.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2852 -255.7110 -253.5713 12.0787 -0.5064 1.5785

JOB |

Energies

Energy Value Units
SCF Done: -2112.74707583 Eh
Zero-point correction 0.678480 Eh
Thermal correction to Energy 0.719191 Eh
Thermal correction to Enthalpy 0.720135 Eh
Thermal correction to Gibbs Free Energy 0.606330 Eh
Sum of electronic and zero-point Energies -2112.068596 Eh
Sum of electronic and thermal Energies -2112.027885 Eh
Sum of electronic and thermal Enthalpies -2112.026941 Eh
Sum of electronic and thermal Free Energies -2112.140746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5187 -0.3230 0.0470 3.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2852 -255.7109 -253.5712 12.0788 -0.5064 1.5785

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