GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee17-et2-h2o/3m-cyjohnphos-6omee17-et2-h2o-opt 3m_cyjohnphos_6omee17_et2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5385
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H56BO6PPd
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: -2537.55866107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8509 -2.1946 3.0895 4.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.1370 -292.7637 -319.4722 11.3069 -0.3345 -5.3524

JOB |

Energies

Energy Value Units
SCF Done: -2537.55866108 Eh
Zero-point correction 0.876520 Eh
Thermal correction to Energy 0.929851 Eh
Thermal correction to Enthalpy 0.930795 Eh
Thermal correction to Gibbs Free Energy 0.786931 Eh
Sum of electronic and zero-point Energies -2536.682141 Eh
Sum of electronic and thermal Energies -2536.628810 Eh
Sum of electronic and thermal Enthalpies -2536.627866 Eh
Sum of electronic and thermal Free Energies -2536.771730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8509 -2.1946 3.0895 4.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.1369 -292.7636 -319.4721 11.3069 -0.3345 -5.3524

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