GENERAL INFO

Title: /3j-brettphos/3j-brettphos-16-t2-h2o 3j-brettphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2374
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H66BO7PPd
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: -2770.78933605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0881 -0.1047 2.9820 5.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.5061 -350.9796 -331.5009 1.7518 -3.9377 -8.5550

JOB |

Energies

Energy Value Units
SCF Done: -2770.78933605 Eh
Zero-point correction 1.011466 Eh
Thermal correction to Energy 1.073337 Eh
Thermal correction to Enthalpy 1.074282 Eh
Thermal correction to Gibbs Free Energy 0.914509 Eh
Sum of electronic and zero-point Energies -2769.777870 Eh
Sum of electronic and thermal Energies -2769.715999 Eh
Sum of electronic and thermal Enthalpies -2769.715054 Eh
Sum of electronic and thermal Free Energies -2769.874827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0881 -0.1047 2.9820 5.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.5061 -350.9796 -331.5010 1.7518 -3.9375 -8.5549

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