GENERAL INFO

Title: /3p-sphos/3p-sphos-22-c5/3p-sphos-22-c5-opt 3p-sphos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4057
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: -2417.71867278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3144 -4.8000 1.8220 6.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.4112 -295.0510 -280.7644 -13.5527 -4.9155 -1.2077

JOB |

Energies

Energy Value Units
SCF Done: -2417.71949117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9095 -5.0740 1.5982 6.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.5596 -295.0249 -281.0074 -11.0651 -5.0075 -3.6043

JOB |

Energies

Energy Value Units
SCF Done: -2417.71949117 Eh
Zero-point correction 0.767225 Eh
Thermal correction to Energy 0.816190 Eh
Thermal correction to Enthalpy 0.817134 Eh
Thermal correction to Gibbs Free Energy 0.683906 Eh
Sum of electronic and zero-point Energies -2416.952267 Eh
Sum of electronic and thermal Energies -2416.903301 Eh
Sum of electronic and thermal Enthalpies -2416.902357 Eh
Sum of electronic and thermal Free Energies -2417.035585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9095 -5.0740 1.5982 6.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.5602 -295.0251 -281.0073 -11.0651 -5.0075 -3.6044

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