GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-09-c3/3k-phjohnphos-09-c3-opt 3k-phjohnphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4407
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H29O2PPd
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: -1929.83540992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7660 2.0873 -3.5048 5.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4423 -226.6205 -239.5721 -6.3312 5.2567 8.8814

JOB |

Energies

Energy Value Units
SCF Done: -1929.83540992 Eh
Zero-point correction 0.518911 Eh
Thermal correction to Energy 0.553828 Eh
Thermal correction to Enthalpy 0.554772 Eh
Thermal correction to Gibbs Free Energy 0.451080 Eh
Sum of electronic and zero-point Energies -1929.316499 Eh
Sum of electronic and thermal Energies -1929.281582 Eh
Sum of electronic and thermal Enthalpies -1929.280637 Eh
Sum of electronic and thermal Free Energies -1929.384330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7660 2.0874 -3.5049 5.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4420 -226.6203 -239.5720 -6.3313 5.2569 8.8814

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