GENERAL INFO

Title: /3r-xphos/3r-xphos-01-rxt/3r-xphos-01-rxt-opt 3r-xphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3991
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: -2465.85862465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0951 -2.4080 2.2401 4.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.7269 -311.3178 -320.1721 5.4092 -0.2201 -4.7111

JOB |

Energies

Energy Value Units
SCF Done: -2465.85862465 Eh
Zero-point correction 0.925119 Eh
Thermal correction to Energy 0.978365 Eh
Thermal correction to Enthalpy 0.979310 Eh
Thermal correction to Gibbs Free Energy 0.839310 Eh
Sum of electronic and zero-point Energies -2464.933506 Eh
Sum of electronic and thermal Energies -2464.880259 Eh
Sum of electronic and thermal Enthalpies -2464.879315 Eh
Sum of electronic and thermal Free Energies -2465.019314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0951 -2.4081 2.2401 4.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.7265 -311.3181 -320.1723 5.4092 -0.2201 -4.7110

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