GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-06-c2-h2o/3j-iprjohnphos-06-c2-h2o-opt 3j-iprjohnphos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4493
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: -1956.06980172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5421 3.6103 3.3333 6.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1521 -223.7007 -238.0004 -1.0994 2.4279 -12.3999

JOB |

Energies

Energy Value Units
SCF Done: -1956.06980324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5427 3.6114 3.3398 6.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1908 -223.6811 -238.0404 -1.0525 2.4031 -12.3469

JOB |

Energies

Energy Value Units
SCF Done: -1956.06980324 Eh
Zero-point correction 0.575263 Eh
Thermal correction to Energy 0.614591 Eh
Thermal correction to Enthalpy 0.615535 Eh
Thermal correction to Gibbs Free Energy 0.505033 Eh
Sum of electronic and zero-point Energies -1955.494540 Eh
Sum of electronic and thermal Energies -1955.455213 Eh
Sum of electronic and thermal Enthalpies -1955.454268 Eh
Sum of electronic and thermal Free Energies -1955.564770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5427 3.6114 3.3399 6.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1910 -223.6811 -238.0404 -1.0526 2.4032 -12.3469

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