GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-22-c5/3aa-adbrettphos-22-c5-opt 3aa-adbrettphos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5107
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: -3079.89824999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7562 2.2669 -2.1431 6.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.7409 -396.0333 -378.6265 12.2587 7.1244 -4.4802

JOB |

Energies

Energy Value Units
SCF Done: -3079.89824999 Eh
Zero-point correction 1.154703 Eh
Thermal correction to Energy 1.220367 Eh
Thermal correction to Enthalpy 1.221311 Eh
Thermal correction to Gibbs Free Energy 1.056972 Eh
Sum of electronic and zero-point Energies -3078.743547 Eh
Sum of electronic and thermal Energies -3078.677883 Eh
Sum of electronic and thermal Enthalpies -3078.676939 Eh
Sum of electronic and thermal Free Energies -3078.841278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7563 2.2669 -2.1430 6.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.7417 -396.0339 -378.6273 12.2584 7.1248 -4.4801

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