GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-00-lpdoh2 3o-tbubrettphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2279
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C62H102O8P2Pd2
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: -3958.08442984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4941 1.5105 -2.7675 5.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.2670 -480.6803 -506.3774 -4.5972 -4.4906 11.2561

JOB |

Energies

Energy Value Units
SCF Done: -3958.08442984 Eh
Zero-point correction 1.489075 Eh
Thermal correction to Energy 1.582020 Eh
Thermal correction to Enthalpy 1.582964 Eh
Thermal correction to Gibbs Free Energy 1.365144 Eh
Sum of electronic and zero-point Energies -3956.595355 Eh
Sum of electronic and thermal Energies -3956.502410 Eh
Sum of electronic and thermal Enthalpies -3956.501465 Eh
Sum of electronic and thermal Free Energies -3956.719286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4941 1.5105 -2.7675 5.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.2670 -480.6803 -506.3774 -4.5972 -4.4905 11.2561

Report data Creative Commons License
This HTML file Creative Commons License