GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-09-c3/3aa-adbrettphos-09-c3-opt 3aa-adbrettphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5133
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C53H71O4PPd
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: -2827.85493769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2797 -0.2128 -4.6073 7.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-368.4018 -367.2229 -369.0346 -0.8760 -9.5045 10.2637

JOB |

Energies

Energy Value Units
SCF Done: -2827.85493769 Eh
Zero-point correction 1.105049 Eh
Thermal correction to Energy 1.163981 Eh
Thermal correction to Enthalpy 1.164925 Eh
Thermal correction to Gibbs Free Energy 1.015893 Eh
Sum of electronic and zero-point Energies -2826.749889 Eh
Sum of electronic and thermal Energies -2826.690957 Eh
Sum of electronic and thermal Enthalpies -2826.690013 Eh
Sum of electronic and thermal Free Energies -2826.839045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2797 -0.2128 -4.6073 7.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-368.4018 -367.2229 -369.0346 -0.8760 -9.5045 10.2636

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