GENERAL INFO

Title: /3i-xphos/3i-xphos-13-t1 3i-xphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2409
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: -2465.85555757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9909 0.2399 1.3211 3.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.8996 -318.6535 -323.9823 1.1482 -4.6202 -2.4146

JOB |

Energies

Energy Value Units
SCF Done: -2465.85555757 Eh
Zero-point correction 0.924293 Eh
Thermal correction to Energy 0.977785 Eh
Thermal correction to Enthalpy 0.978729 Eh
Thermal correction to Gibbs Free Energy 0.839693 Eh
Sum of electronic and zero-point Energies -2464.931264 Eh
Sum of electronic and thermal Energies -2464.877773 Eh
Sum of electronic and thermal Enthalpies -2464.876829 Eh
Sum of electronic and thermal Free Energies -2465.015865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9908 0.2399 1.3211 3.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.8996 -318.6535 -323.9823 1.1482 -4.6203 -2.4146

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