GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-06-c2-h2o/9a-cbujohnphos-06-c2-h2o-opt 9a-cbujohnphos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3221
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H36BO5PPd
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: -2032.08883791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4419 -3.9779 0.8184 4.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8293 -233.4450 -238.3445 0.7644 2.1497 -0.3346

JOB |

Energies

Energy Value Units
SCF Done: -2032.08883791 Eh
Zero-point correction 0.588695 Eh
Thermal correction to Energy 0.628305 Eh
Thermal correction to Enthalpy 0.629249 Eh
Thermal correction to Gibbs Free Energy 0.515687 Eh
Sum of electronic and zero-point Energies -2031.500143 Eh
Sum of electronic and thermal Energies -2031.460533 Eh
Sum of electronic and thermal Enthalpies -2031.459589 Eh
Sum of electronic and thermal Free Energies -2031.573151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4419 -3.9779 0.8184 4.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8295 -233.4451 -238.3447 0.7643 2.1497 -0.3345

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