GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-41-p1-boh3/9c-etjohnphos-41-p1-boh3-opt 9c-etjohnphos-41-p1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3065
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H49BO4P2Pd
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: -2762.38081773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9498 7.0350 0.3619 9.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.4224 -340.7372 -302.8740 -10.8081 -6.8989 -13.1903

JOB |

Energies

Energy Value Units
SCF Done: -2762.38081773 Eh
Zero-point correction 0.795531 Eh
Thermal correction to Energy 0.848318 Eh
Thermal correction to Enthalpy 0.849262 Eh
Thermal correction to Gibbs Free Energy 0.707648 Eh
Sum of electronic and zero-point Energies -2761.585287 Eh
Sum of electronic and thermal Energies -2761.532500 Eh
Sum of electronic and thermal Enthalpies -2761.531555 Eh
Sum of electronic and thermal Free Energies -2761.673170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9498 7.0350 0.3619 9.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.4233 -340.7373 -302.8744 -10.8078 -6.8988 -13.1903

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