GENERAL INFO

Title: /3i-xphos/3i-xphos-34-ya 3i-xphos-34-ya-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2395
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: -2465.85062963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2466 -5.2438 0.8592 8.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.3428 -324.8979 -314.4523 6.3680 7.4946 0.4026

JOB |

Energies

Energy Value Units
SCF Done: -2465.85062963 Eh
Zero-point correction 0.924243 Eh
Thermal correction to Energy 0.977670 Eh
Thermal correction to Enthalpy 0.978614 Eh
Thermal correction to Gibbs Free Energy 0.838803 Eh
Sum of electronic and zero-point Energies -2464.926387 Eh
Sum of electronic and thermal Energies -2464.872960 Eh
Sum of electronic and thermal Enthalpies -2464.872016 Eh
Sum of electronic and thermal Free Energies -2465.011826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2466 -5.2438 0.8592 8.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.3427 -324.8979 -314.4524 6.3680 7.4946 0.4027

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