GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-06-c2-h2o/9c-etjohnphos-06-c2-h2o-opt 9c-etjohnphos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3101
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H32BO5PPd
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: -1877.61343864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7769 -6.5416 -3.2456 7.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6347 -224.6846 -215.4676 -0.2907 1.0250 -1.8866

JOB |

Energies

Energy Value Units
SCF Done: -1877.61343864 Eh
Zero-point correction 0.520508 Eh
Thermal correction to Energy 0.557090 Eh
Thermal correction to Enthalpy 0.558035 Eh
Thermal correction to Gibbs Free Energy 0.450981 Eh
Sum of electronic and zero-point Energies -1877.092931 Eh
Sum of electronic and thermal Energies -1877.056348 Eh
Sum of electronic and thermal Enthalpies -1877.055404 Eh
Sum of electronic and thermal Free Energies -1877.162458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7769 -6.5416 -3.2456 7.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6348 -224.6846 -215.4676 -0.2907 1.0250 -1.8866

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