GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-37-yb/3aa-adbrettphos-37-yb-opt 3aa-adbrettphos-37-yb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5093
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C53H74BO7PPd
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: -3079.89562140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3045 8.8893 -5.1714 13.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.9749 -391.8064 -393.0100 9.9912 2.5217 -7.1842

JOB |

Energies

Energy Value Units
SCF Done: -3079.89562140 Eh
Zero-point correction 1.155353 Eh
Thermal correction to Energy 1.219600 Eh
Thermal correction to Enthalpy 1.220544 Eh
Thermal correction to Gibbs Free Energy 1.058902 Eh
Sum of electronic and zero-point Energies -3078.740268 Eh
Sum of electronic and thermal Energies -3078.676021 Eh
Sum of electronic and thermal Enthalpies -3078.675077 Eh
Sum of electronic and thermal Free Energies -3078.836719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3045 8.8893 -5.1714 13.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.9747 -391.8068 -393.0102 9.9914 2.5216 -7.1840

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