GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-21-t4/3aa-adbrettphos-21-t4-opt 3aa-adbrettphos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5109
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: -2827.83015791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1171 -0.7940 -3.4969 4.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.5240 -371.6519 -358.7054 3.6580 7.9404 -4.7494

JOB |

Energies

Energy Value Units
SCF Done: -2827.83015791 Eh
Zero-point correction 1.103383 Eh
Thermal correction to Energy 1.163321 Eh
Thermal correction to Enthalpy 1.164265 Eh
Thermal correction to Gibbs Free Energy 1.011565 Eh
Sum of electronic and zero-point Energies -2826.726775 Eh
Sum of electronic and thermal Energies -2826.666837 Eh
Sum of electronic and thermal Enthalpies -2826.665893 Eh
Sum of electronic and thermal Free Energies -2826.818593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1171 -0.7940 -3.4969 4.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.5240 -371.6519 -358.7054 3.6580 7.9405 -4.7494

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