GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome01-rxt/3m-cyjohnphos-6ome01-rxt-opt 3m_cyjohnphos_6ome01_rxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5453
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: -2227.06767098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2587 -0.6325 3.0201 4.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.6349 -265.2436 -266.6469 2.3310 -5.6047 -4.3157

JOB |

Energies

Energy Value Units
SCF Done: -2227.06767098 Eh
Zero-point correction 0.710264 Eh
Thermal correction to Energy 0.753428 Eh
Thermal correction to Enthalpy 0.754372 Eh
Thermal correction to Gibbs Free Energy 0.634146 Eh
Sum of electronic and zero-point Energies -2226.357407 Eh
Sum of electronic and thermal Energies -2226.314243 Eh
Sum of electronic and thermal Enthalpies -2226.313299 Eh
Sum of electronic and thermal Free Energies -2226.433525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2587 -0.6325 3.0202 4.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.6352 -265.2436 -266.6471 2.3309 -5.6048 -4.3157

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