GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome05-c2/3m-cyjohnphos-6ome05-c2-opt 3m_cyjohnphos_6ome05_c2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5445
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H44BO5PPd
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: -2227.10155421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8084 -4.4151 3.1242 5.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.9655 -269.9949 -266.8770 -3.6414 -2.4643 5.1357

JOB |

Energies

Energy Value Units
SCF Done: -2227.10155421 Eh
Zero-point correction 0.710284 Eh
Thermal correction to Energy 0.753689 Eh
Thermal correction to Enthalpy 0.754633 Eh
Thermal correction to Gibbs Free Energy 0.632285 Eh
Sum of electronic and zero-point Energies -2226.391270 Eh
Sum of electronic and thermal Energies -2226.347866 Eh
Sum of electronic and thermal Enthalpies -2226.346921 Eh
Sum of electronic and thermal Free Energies -2226.469269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8084 -4.4151 3.1242 5.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.9656 -269.9950 -266.8770 -3.6414 -2.4643 5.1357

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