GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne05-ec2/3m-cyjohnphos-6cne05-ec2-opt 3m_cyjohnphos_6cne05_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5477
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H51BNO4PPd
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: -2439.06478220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4302 7.8331 1.2780 8.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.8754 -321.8065 -300.4085 -30.8608 -8.1670 -8.5654

JOB |

Energies

Energy Value Units
SCF Done: -2439.06478220 Eh
Zero-point correction 0.821393 Eh
Thermal correction to Energy 0.870075 Eh
Thermal correction to Enthalpy 0.871019 Eh
Thermal correction to Gibbs Free Energy 0.738461 Eh
Sum of electronic and zero-point Energies -2438.243389 Eh
Sum of electronic and thermal Energies -2438.194708 Eh
Sum of electronic and thermal Enthalpies -2438.193763 Eh
Sum of electronic and thermal Free Energies -2438.326321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4302 7.8331 1.2780 8.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.8754 -321.8065 -300.4085 -30.8608 -8.1670 -8.5654

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