GENERAL INFO

Title: /3g-sphos/3g-sphos-06-c2-h2o 3g-sphos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2461
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: -2417.73677885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8035 -4.8699 3.9444 6.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.9210 -296.1783 -279.7697 -3.5746 4.4322 12.1052

JOB |

Energies

Energy Value Units
SCF Done: -2417.73677885 Eh
Zero-point correction 0.768446 Eh
Thermal correction to Energy 0.816243 Eh
Thermal correction to Enthalpy 0.817187 Eh
Thermal correction to Gibbs Free Energy 0.688787 Eh
Sum of electronic and zero-point Energies -2416.968333 Eh
Sum of electronic and thermal Energies -2416.920536 Eh
Sum of electronic and thermal Enthalpies -2416.919592 Eh
Sum of electronic and thermal Free Energies -2417.047991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8035 -4.8699 3.9444 6.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.9205 -296.1780 -279.7698 -3.5747 4.4323 12.1050

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