GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-24-t5/3aa-adbrettphos-24-t5-opt 3aa-adbrettphos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5103
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: -3079.86058739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7649 -1.9202 2.2582 5.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.9256 -388.8809 -394.4295 1.0291 7.0645 -17.2017

JOB |

Energies

Energy Value Units
SCF Done: -3079.87288543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0693 -0.6433 2.4052 5.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.1818 -389.4693 -391.7393 -4.5123 3.9836 -7.2860

JOB |

Energies

Energy Value Units
SCF Done: -3079.87288543 Eh
Zero-point correction 1.152860 Eh
Thermal correction to Energy 1.218807 Eh
Thermal correction to Enthalpy 1.219751 Eh
Thermal correction to Gibbs Free Energy 1.053970 Eh
Sum of electronic and zero-point Energies -3078.720025 Eh
Sum of electronic and thermal Energies -3078.654078 Eh
Sum of electronic and thermal Enthalpies -3078.653134 Eh
Sum of electronic and thermal Free Energies -3078.818916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0694 -0.6433 2.4051 5.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.1818 -389.4692 -391.7393 -4.5123 3.9836 -7.2860

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