GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-18-t3-boh3/3aa-adbrettphos-18-t3-boh3-opt 3aa-adbrettphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5115
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: -3079.88164651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2327 5.9993 -2.7109 7.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.5025 -397.2800 -385.8737 -17.2135 0.3324 5.3800

JOB |

Energies

Energy Value Units
SCF Done: -3079.88164651 Eh
Zero-point correction 1.154072 Eh
Thermal correction to Energy 1.219383 Eh
Thermal correction to Enthalpy 1.220327 Eh
Thermal correction to Gibbs Free Energy 1.055433 Eh
Sum of electronic and zero-point Energies -3078.727574 Eh
Sum of electronic and thermal Energies -3078.662264 Eh
Sum of electronic and thermal Enthalpies -3078.661320 Eh
Sum of electronic and thermal Free Energies -3078.826214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2327 5.9994 -2.7109 7.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.5022 -397.2802 -385.8736 -17.2136 0.3323 5.3799

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