GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-01-rxt/3k-phjohnphos-01-rxt-opt 3k-phjohnphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4423
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H30BO4PPd
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: -2105.54483540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5557 2.5098 -2.1198 4.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9887 -246.4694 -240.2031 -6.7979 -2.3364 -1.8009

JOB |

Energies

Energy Value Units
SCF Done: -2105.54483540 Eh
Zero-point correction 0.543263 Eh
Thermal correction to Energy 0.581526 Eh
Thermal correction to Enthalpy 0.582470 Eh
Thermal correction to Gibbs Free Energy 0.470377 Eh
Sum of electronic and zero-point Energies -2105.001573 Eh
Sum of electronic and thermal Energies -2104.963310 Eh
Sum of electronic and thermal Enthalpies -2104.962365 Eh
Sum of electronic and thermal Free Energies -2105.074459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5556 2.5098 -2.1198 4.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9881 -246.4690 -240.2029 -6.7981 -2.3366 -1.8009

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