GENERAL INFO

Title: /3g-sphos/3g-sphos-05-c2 3g-sphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2462
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H46BO6PPd
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: -2341.43136048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4660 -3.8225 1.8593 5.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.3253 -284.2073 -280.2520 2.4527 6.6388 4.3157

JOB |

Energies

Energy Value Units
SCF Done: -2341.43136048 Eh
Zero-point correction 0.743636 Eh
Thermal correction to Energy 0.788875 Eh
Thermal correction to Enthalpy 0.789819 Eh
Thermal correction to Gibbs Free Energy 0.666817 Eh
Sum of electronic and zero-point Energies -2340.687724 Eh
Sum of electronic and thermal Energies -2340.642485 Eh
Sum of electronic and thermal Enthalpies -2340.641541 Eh
Sum of electronic and thermal Free Energies -2340.764544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4660 -3.8225 1.8594 5.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.3250 -284.2071 -280.2517 2.4528 6.6386 4.3155

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