GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome19-t3/3m-cyjohnphos-6ome19-t3-opt 3m_cyjohnphos_6ome19_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5417
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H43O3PPd
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: -2051.32053989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9027 4.2787 1.1820 4.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1504 -247.5147 -264.9792 -14.1510 2.2128 0.8293

JOB |

Energies

Energy Value Units
SCF Done: -2051.32053989 Eh
Zero-point correction 0.685427 Eh
Thermal correction to Energy 0.725965 Eh
Thermal correction to Enthalpy 0.726909 Eh
Thermal correction to Gibbs Free Energy 0.611331 Eh
Sum of electronic and zero-point Energies -2050.635113 Eh
Sum of electronic and thermal Energies -2050.594575 Eh
Sum of electronic and thermal Enthalpies -2050.593631 Eh
Sum of electronic and thermal Free Energies -2050.709209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9027 4.2788 1.1820 4.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1503 -247.5146 -264.9791 -14.1511 2.2129 0.8293

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