GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-67-t3ob-2h2o 3o-tbubrettphos-67-t3ob-2h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2238
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H56BO8PPd
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: -2307.37841689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2125 -5.1274 0.6684 7.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5638 -278.7872 -277.2802 2.8101 6.1736 -1.5786

JOB |

Energies

Energy Value Units
SCF Done: -2307.37841689 Eh
Zero-point correction 0.816919 Eh
Thermal correction to Energy 0.870433 Eh
Thermal correction to Enthalpy 0.871377 Eh
Thermal correction to Gibbs Free Energy 0.735491 Eh
Sum of electronic and zero-point Energies -2306.561498 Eh
Sum of electronic and thermal Energies -2306.507984 Eh
Sum of electronic and thermal Enthalpies -2306.507040 Eh
Sum of electronic and thermal Free Energies -2306.642926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2125 -5.1274 0.6683 7.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5639 -278.7872 -277.2803 2.8101 6.1735 -1.5786

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