GENERAL INFO

Title: /3j-brettphos/3j-brettphos-34-ya 3j-brettphos-34-ya-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2363
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
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: -2694.48469500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1562 -7.7866 1.8906 11.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.1880 -335.3618 -338.1215 -1.2972 14.3617 -5.5851

JOB |

Energies

Energy Value Units
SCF Done: -2694.48469500 Eh
Zero-point correction 0.987094 Eh
Thermal correction to Energy 1.045969 Eh
Thermal correction to Enthalpy 1.046914 Eh
Thermal correction to Gibbs Free Energy 0.895267 Eh
Sum of electronic and zero-point Energies -2693.497601 Eh
Sum of electronic and thermal Energies -2693.438726 Eh
Sum of electronic and thermal Enthalpies -2693.437781 Eh
Sum of electronic and thermal Free Energies -2693.589428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1562 -7.7866 1.8906 11.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.1880 -335.3617 -338.1215 -1.2973 14.3617 -5.5852

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