GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-67-t4ob-h2o/3x-tbubrettphos-67-t4ob-h2o-opt 3x-tbubrettphos-67-t4ob-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3445
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: -2616.22666748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1341 -1.4520 2.4944 8.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.1014 -304.3992 -339.7021 6.8000 15.2297 -2.0636

JOB |

Energies

Energy Value Units
SCF Done: -2616.22666748 Eh
Zero-point correction 0.938287 Eh
Thermal correction to Energy 0.998551 Eh
Thermal correction to Enthalpy 0.999495 Eh
Thermal correction to Gibbs Free Energy 0.847323 Eh
Sum of electronic and zero-point Energies -2615.288381 Eh
Sum of electronic and thermal Energies -2615.228116 Eh
Sum of electronic and thermal Enthalpies -2615.227172 Eh
Sum of electronic and thermal Free Energies -2615.379344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1341 -1.4520 2.4944 8.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.1016 -304.3995 -339.7022 6.7998 15.2298 -2.0636

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