GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-09-c3/3j-iprjohnphos-09-c3-opt 3j-iprjohnphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4487
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: -1704.00905531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3506 3.3363 -1.3680 4.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9722 -202.6828 -210.6576 -1.0104 -4.4764 8.1268

JOB |

Energies

Energy Value Units
SCF Done: -1704.00905531 Eh
Zero-point correction 0.524881 Eh
Thermal correction to Energy 0.558639 Eh
Thermal correction to Enthalpy 0.559583 Eh
Thermal correction to Gibbs Free Energy 0.460830 Eh
Sum of electronic and zero-point Energies -1703.484174 Eh
Sum of electronic and thermal Energies -1703.450417 Eh
Sum of electronic and thermal Enthalpies -1703.449473 Eh
Sum of electronic and thermal Free Energies -1703.548225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3506 3.3363 -1.3680 4.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9723 -202.6827 -210.6576 -1.0104 -4.4764 8.1268

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