GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-24-t5/3j-iprjohnphos-24-t5-opt 3j-iprjohnphos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4457
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H36BO5PPd
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: -1956.02083278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3360 1.1280 1.9908 4.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6117 -231.4953 -225.1743 -3.4791 -5.7038 2.3364

JOB |

Energies

Energy Value Units
SCF Done: -1956.02180381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0812 1.2963 2.2462 4.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6225 -232.8428 -225.6223 -4.5131 -7.4180 1.4702

JOB |

Energies

Energy Value Units
SCF Done: -1956.02180381 Eh
Zero-point correction 0.573264 Eh
Thermal correction to Energy 0.613085 Eh
Thermal correction to Enthalpy 0.614029 Eh
Thermal correction to Gibbs Free Energy 0.501863 Eh
Sum of electronic and zero-point Energies -1955.448539 Eh
Sum of electronic and thermal Energies -1955.408719 Eh
Sum of electronic and thermal Enthalpies -1955.407775 Eh
Sum of electronic and thermal Free Energies -1955.519941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0812 1.2963 2.2461 4.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6223 -232.8428 -225.6224 -4.5132 -7.4179 1.4702

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