GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-22-c5 3k-tbujohnphos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2354
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H40BO5PPd
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: -2034.50348792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9064 4.6326 -0.5559 7.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8966 -237.5207 -234.5150 9.9050 1.7410 4.5030

JOB |

Energies

Energy Value Units
SCF Done: -2034.51283286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7829 4.8016 -1.2852 7.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.1334 -238.8152 -237.2471 8.6413 1.6029 7.5241

JOB |

Energies

Energy Value Units
SCF Done: -2034.51283286 Eh
Zero-point correction 0.630214 Eh
Thermal correction to Energy 0.672035 Eh
Thermal correction to Enthalpy 0.672979 Eh
Thermal correction to Gibbs Free Energy 0.559213 Eh
Sum of electronic and zero-point Energies -2033.882619 Eh
Sum of electronic and thermal Energies -2033.840798 Eh
Sum of electronic and thermal Enthalpies -2033.839854 Eh
Sum of electronic and thermal Free Energies -2033.953620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7829 4.8016 -1.2852 7.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.1335 -238.8152 -237.2472 8.6413 1.6028 7.5241

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