GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne12-etrxt/3m-cyjohnphos-6cne12-etrxt-opt 3m_cyjohnphos_6cne12_etrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5469
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: -2439.01660907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9935 5.2964 -4.9613 8.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.0918 -335.6382 -336.3430 3.2677 -17.1391 29.7579

JOB |

Energies

Energy Value Units
SCF Done: -2439.01660907 Eh
Zero-point correction 0.820437 Eh
Thermal correction to Energy 0.869526 Eh
Thermal correction to Enthalpy 0.870471 Eh
Thermal correction to Gibbs Free Energy 0.737260 Eh
Sum of electronic and zero-point Energies -2438.196172 Eh
Sum of electronic and thermal Energies -2438.147083 Eh
Sum of electronic and thermal Enthalpies -2438.146139 Eh
Sum of electronic and thermal Free Energies -2438.279349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9935 5.2965 -4.9612 8.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.0918 -335.6383 -336.3429 3.2678 -17.1391 29.7577

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