GENERAL INFO

Title: /3s-brettphos/3s-brettphos-21-t4/3s-brettphos-21-t4-opt 3s-brettphos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3885
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H63O4PPd
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: -2518.74182936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9672 1.0503 -1.7136 4.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.8543 -314.5461 -336.1753 -5.9333 7.2633 4.5725

JOB |

Energies

Energy Value Units
SCF Done: -2518.74182936 Eh
Zero-point correction 0.962191 Eh
Thermal correction to Energy 1.018492 Eh
Thermal correction to Enthalpy 1.019437 Eh
Thermal correction to Gibbs Free Energy 0.872459 Eh
Sum of electronic and zero-point Energies -2517.779638 Eh
Sum of electronic and thermal Energies -2517.723337 Eh
Sum of electronic and thermal Enthalpies -2517.722393 Eh
Sum of electronic and thermal Free Energies -2517.869370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9673 1.0503 -1.7136 4.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.8545 -314.5462 -336.1752 -5.9333 7.2632 4.5725

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