GENERAL INFO

Title: /3s-brettphos/3s-brettphos-37-yb/3s-brettphos-37-yb-opt 3s-brettphos-37-yb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3867
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: -2770.79945498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6239 -2.6682 1.8055 10.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.5384 -339.7450 -347.0914 -1.7448 -7.2219 8.7684

JOB |

Energies

Energy Value Units
SCF Done: -2770.79945498 Eh
Zero-point correction 1.013035 Eh
Thermal correction to Energy 1.073260 Eh
Thermal correction to Enthalpy 1.074204 Eh
Thermal correction to Gibbs Free Energy 0.921061 Eh
Sum of electronic and zero-point Energies -2769.786420 Eh
Sum of electronic and thermal Energies -2769.726195 Eh
Sum of electronic and thermal Enthalpies -2769.725251 Eh
Sum of electronic and thermal Free Energies -2769.878394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6239 -2.6682 1.8055 10.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.5385 -339.7450 -347.0913 -1.7448 -7.2219 8.7684

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