GENERAL INFO

Title: /3j-brettphos/3j-brettphos-00-lpdoh2 3j-brettphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2390
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C70H110O8P2Pd2
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: -4267.25396337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7652 -1.7658 2.1683 4.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-492.6353 -516.4433 -547.3498 -3.5892 -32.0686 -5.7643

JOB |

Energies

Energy Value Units
SCF Done: -4267.25396337 Eh
Zero-point correction 1.638171 Eh
Thermal correction to Energy 1.733768 Eh
Thermal correction to Enthalpy 1.734713 Eh
Thermal correction to Gibbs Free Energy 1.506183 Eh
Sum of electronic and zero-point Energies -4265.615793 Eh
Sum of electronic and thermal Energies -4265.520195 Eh
Sum of electronic and thermal Enthalpies -4265.519251 Eh
Sum of electronic and thermal Free Energies -4265.747780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7652 -1.7658 2.1682 4.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-492.6351 -516.4432 -547.3497 -3.5891 -32.0686 -5.7643

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