GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn21-t4/3m-cyjohnphos-6cn21-t4-opt 3m_cyjohnphos_6cn21_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5487
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: -2029.08965737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8131 3.6425 -0.0231 6.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.3512 -266.0731 -259.6988 -27.6623 4.2831 -7.0274

JOB |

Energies

Energy Value Units
SCF Done: -2029.08965737 Eh
Zero-point correction 0.652004 Eh
Thermal correction to Energy 0.691832 Eh
Thermal correction to Enthalpy 0.692776 Eh
Thermal correction to Gibbs Free Energy 0.578726 Eh
Sum of electronic and zero-point Energies -2028.437653 Eh
Sum of electronic and thermal Energies -2028.397826 Eh
Sum of electronic and thermal Enthalpies -2028.396882 Eh
Sum of electronic and thermal Free Energies -2028.510931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8131 3.6424 -0.0231 6.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.3511 -266.0730 -259.6988 -27.6622 4.2831 -7.0274

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