GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-19-t3/3j-iprjohnphos-19-t3-opt 3j-iprjohnphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4467
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H33O2PPd
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: -1703.98512911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5345 2.8074 1.3088 4.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7253 -199.8353 -216.4471 -3.0368 3.1733 0.2060

JOB |

Energies

Energy Value Units
SCF Done: -1703.98512911 Eh
Zero-point correction 0.524971 Eh
Thermal correction to Energy 0.559174 Eh
Thermal correction to Enthalpy 0.560118 Eh
Thermal correction to Gibbs Free Energy 0.459896 Eh
Sum of electronic and zero-point Energies -1703.460158 Eh
Sum of electronic and thermal Energies -1703.425955 Eh
Sum of electronic and thermal Enthalpies -1703.425011 Eh
Sum of electronic and thermal Free Energies -1703.525233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5345 2.8075 1.3088 4.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7250 -199.8354 -216.4471 -3.0368 3.1732 0.2060

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