GENERAL INFO

Title: /3g-sphos/3g-sphos-16-t2-h2o 3g-sphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2454
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H48BO7PPd
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: -2417.70820517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2616 -2.9962 0.1459 3.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.1614 -282.8927 -288.8061 1.0312 0.5568 -5.1000

JOB |

Energies

Energy Value Units
SCF Done: -2417.70820517 Eh
Zero-point correction 0.766521 Eh
Thermal correction to Energy 0.814781 Eh
Thermal correction to Enthalpy 0.815725 Eh
Thermal correction to Gibbs Free Energy 0.686020 Eh
Sum of electronic and zero-point Energies -2416.941685 Eh
Sum of electronic and thermal Energies -2416.893424 Eh
Sum of electronic and thermal Enthalpies -2416.892480 Eh
Sum of electronic and thermal Free Energies -2417.022185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2616 -2.9963 0.1460 3.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.1619 -282.8927 -288.8061 1.0311 0.5570 -5.0999

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