GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-16-t2-h2o 9a-cbujohnphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/657
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: -2032.05967748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6127 -1.9808 2.0050 3.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3941 -243.8070 -236.9146 1.0942 1.8397 4.9077

JOB |

Energies

Energy Value Units
SCF Done: -2032.05967748 Eh
Zero-point correction 0.587459 Eh
Thermal correction to Energy 0.627344 Eh
Thermal correction to Enthalpy 0.628289 Eh
Thermal correction to Gibbs Free Energy 0.513769 Eh
Sum of electronic and zero-point Energies -2031.472218 Eh
Sum of electronic and thermal Energies -2031.432333 Eh
Sum of electronic and thermal Enthalpies -2031.431389 Eh
Sum of electronic and thermal Free Energies -2031.545908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6127 -1.9808 2.0050 3.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3938 -243.8070 -236.9146 1.0942 1.8396 4.9077

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