GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-01-rxt/3aa-adbrettphos-01-rxt-opt 3aa-adbrettphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5149
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C53H72BO6PPd
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: -3003.58689909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6939 -1.6677 3.9132 7.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.8952 -378.9434 -393.2553 -3.2885 10.2409 -8.3535

JOB |

Energies

Energy Value Units
SCF Done: -3003.58689909 Eh
Zero-point correction 1.130116 Eh
Thermal correction to Energy 1.191817 Eh
Thermal correction to Enthalpy 1.192761 Eh
Thermal correction to Gibbs Free Energy 1.037391 Eh
Sum of electronic and zero-point Energies -3002.456783 Eh
Sum of electronic and thermal Energies -3002.395082 Eh
Sum of electronic and thermal Enthalpies -3002.394138 Eh
Sum of electronic and thermal Free Energies -3002.549509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6939 -1.6677 3.9132 7.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.8952 -378.9433 -393.2553 -3.2886 10.2409 -8.3535

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