GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn11-c4/3m-cyjohnphos-6cn11-c4-opt 3m_cyjohnphos_6cn11_c4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5507
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: -2029.08715750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0464 -1.0971 0.4487 2.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.6310 -267.6380 -271.4613 -10.6081 23.8278 11.1739

JOB |

Energies

Energy Value Units
SCF Done: -2029.08715750 Eh
Zero-point correction 0.653666 Eh
Thermal correction to Energy 0.692516 Eh
Thermal correction to Enthalpy 0.693460 Eh
Thermal correction to Gibbs Free Energy 0.584057 Eh
Sum of electronic and zero-point Energies -2028.433492 Eh
Sum of electronic and thermal Energies -2028.394642 Eh
Sum of electronic and thermal Enthalpies -2028.393698 Eh
Sum of electronic and thermal Free Energies -2028.503101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0464 -1.0972 0.4488 2.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.6309 -267.6382 -271.4613 -10.6082 23.8277 11.1741

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