GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-62-t3ob-h2o/3x-tbubrettphos-62-t3ob-h2o-opt 3x-tbubrettphos-62-t3ob-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3455
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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: -2616.23482750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1919 1.7880 -2.0999 5.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.3710 -327.1117 -305.5417 6.4177 3.3474 -2.2095

JOB |

Energies

Energy Value Units
SCF Done: -2616.23482750 Eh
Zero-point correction 0.938422 Eh
Thermal correction to Energy 0.998606 Eh
Thermal correction to Enthalpy 0.999551 Eh
Thermal correction to Gibbs Free Energy 0.845678 Eh
Sum of electronic and zero-point Energies -2615.296406 Eh
Sum of electronic and thermal Energies -2615.236221 Eh
Sum of electronic and thermal Enthalpies -2615.235277 Eh
Sum of electronic and thermal Free Energies -2615.389149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1918 1.7880 -2.1000 5.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.3711 -327.1118 -305.5419 6.4178 3.3472 -2.2095

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