GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome11-c4/3m-cyjohnphos-6ome11-c4-opt 3m_cyjohnphos_6ome11_c4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5433
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H43O3PPd
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: -2051.32722840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1572 -3.8825 5.0476 6.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.1678 -268.6792 -246.3445 2.6405 -2.2847 -3.3578

JOB |

Energies

Energy Value Units
SCF Done: -2051.32722840 Eh
Zero-point correction 0.686454 Eh
Thermal correction to Energy 0.726100 Eh
Thermal correction to Enthalpy 0.727044 Eh
Thermal correction to Gibbs Free Energy 0.616119 Eh
Sum of electronic and zero-point Energies -2050.640775 Eh
Sum of electronic and thermal Energies -2050.601128 Eh
Sum of electronic and thermal Enthalpies -2050.600184 Eh
Sum of electronic and thermal Free Energies -2050.711109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1572 -3.8825 5.0476 6.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.1678 -268.6793 -246.3445 2.6405 -2.2847 -3.3578

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