GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne01-ecrxt/3m-cyjohnphos-6cne01-ecrxt-opt 3m_cyjohnphos_6cne01_ecrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5485
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: -2439.01373048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0116 0.6880 0.4599 10.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.8842 -305.1402 -325.0448 -6.0193 31.0105 12.6878

JOB |

Energies

Energy Value Units
SCF Done: -2439.01373048 Eh
Zero-point correction 0.820344 Eh
Thermal correction to Energy 0.869210 Eh
Thermal correction to Enthalpy 0.870154 Eh
Thermal correction to Gibbs Free Energy 0.739338 Eh
Sum of electronic and zero-point Energies -2438.193387 Eh
Sum of electronic and thermal Energies -2438.144521 Eh
Sum of electronic and thermal Enthalpies -2438.143576 Eh
Sum of electronic and thermal Free Energies -2438.274393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0116 0.6880 0.4599 10.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.8843 -305.1403 -325.0448 -6.0194 31.0106 12.6878

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