GENERAL INFO

Title: /3r-xphos/3r-xphos-05-c2/3r-xphos-05-c2-opt 3r-xphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3983
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H60BO4PPd
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: -2465.89080153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4500 -4.4254 0.0137 4.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.3327 -313.5941 -317.3014 -2.0681 -1.1115 1.3010

JOB |

Energies

Energy Value Units
SCF Done: -2465.89080153 Eh
Zero-point correction 0.925804 Eh
Thermal correction to Energy 0.979036 Eh
Thermal correction to Enthalpy 0.979980 Eh
Thermal correction to Gibbs Free Energy 0.839295 Eh
Sum of electronic and zero-point Energies -2464.964997 Eh
Sum of electronic and thermal Energies -2464.911765 Eh
Sum of electronic and thermal Enthalpies -2464.910821 Eh
Sum of electronic and thermal Free Energies -2465.051507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4500 -4.4253 0.0138 4.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.3327 -313.5942 -317.3015 -2.0681 -1.1115 1.3010

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