GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee05-ec2/3m-cyjohnphos-6omee05-ec2-opt 3m_cyjohnphos_6omee05_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5403
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H54BO5PPd
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: -2461.29949207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3348 4.8442 -0.4356 6.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.0119 -311.7045 -303.8915 6.9669 6.9581 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -2461.29949207 Eh
Zero-point correction 0.853757 Eh
Thermal correction to Energy 0.903359 Eh
Thermal correction to Enthalpy 0.904303 Eh
Thermal correction to Gibbs Free Energy 0.769518 Eh
Sum of electronic and zero-point Energies -2460.445735 Eh
Sum of electronic and thermal Energies -2460.396134 Eh
Sum of electronic and thermal Enthalpies -2460.395189 Eh
Sum of electronic and thermal Free Energies -2460.529974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3348 4.8442 -0.4356 6.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.0118 -311.7045 -303.8915 6.9669 6.9581 -0.0099

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