GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-19-t3/3k-phjohnphos-19-t3-opt 3k-phjohnphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4387
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: -1929.81006121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0799 -2.3258 2.5628 4.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5975 -234.0637 -226.8433 5.0217 -0.7246 0.0697

JOB |

Energies

Energy Value Units
SCF Done: -1929.81006121 Eh
Zero-point correction 0.518846 Eh
Thermal correction to Energy 0.554295 Eh
Thermal correction to Enthalpy 0.555239 Eh
Thermal correction to Gibbs Free Energy 0.449137 Eh
Sum of electronic and zero-point Energies -1929.291215 Eh
Sum of electronic and thermal Energies -1929.255766 Eh
Sum of electronic and thermal Enthalpies -1929.254822 Eh
Sum of electronic and thermal Free Energies -1929.360924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0799 -2.3258 2.5628 4.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5972 -234.0638 -226.8434 5.0217 -0.7246 0.0697

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