GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee06-ec2-h2o/3m-cyjohnphos-6omee06-ec2-h2o-opt 3m_cyjohnphos_6omee06_ec2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5401
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: -2537.60259666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7359 2.8705 -0.3578 4.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.5136 -315.2962 -314.3844 -2.2599 7.4978 -6.2333

JOB |

Energies

Energy Value Units
SCF Done: -2537.60259666 Eh
Zero-point correction 0.877846 Eh
Thermal correction to Energy 0.930568 Eh
Thermal correction to Enthalpy 0.931512 Eh
Thermal correction to Gibbs Free Energy 0.789855 Eh
Sum of electronic and zero-point Energies -2536.724750 Eh
Sum of electronic and thermal Energies -2536.672028 Eh
Sum of electronic and thermal Enthalpies -2536.671084 Eh
Sum of electronic and thermal Free Energies -2536.812742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7360 2.8705 -0.3578 4.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.5135 -315.2962 -314.3844 -2.2599 7.4978 -6.2333

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