GENERAL INFO

Title: /3e-cymephos/3e-cymephos-16-t2-h2o 3e-cymephos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2485
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H46BO5PPd
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: -2228.29325110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7536 1.8712 1.3892 3.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8145 -267.2048 -282.5286 -0.7093 -2.1465 -11.1124

JOB |

Energies

Energy Value Units
SCF Done: -2228.29895739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1804 1.8413 1.1491 3.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.7468 -275.3341 -271.1672 0.4406 -0.2183 -8.6916

JOB |

Energies

Energy Value Units
SCF Done: -2228.29895739 Eh
Zero-point correction 0.729585 Eh
Thermal correction to Energy 0.774850 Eh
Thermal correction to Enthalpy 0.775794 Eh
Thermal correction to Gibbs Free Energy 0.649980 Eh
Sum of electronic and zero-point Energies -2227.569372 Eh
Sum of electronic and thermal Energies -2227.524107 Eh
Sum of electronic and thermal Enthalpies -2227.523163 Eh
Sum of electronic and thermal Free Energies -2227.648978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1804 1.8413 1.1491 3.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.7470 -275.3338 -271.1672 0.4407 -0.2186 -8.6917

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