GENERAL INFO

Title: /3e-cymephos/3e-cymephos-06-c2-h2o 3e-cymephos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2488
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: -2228.33058654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3524 -3.7220 -3.2265 6.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.1980 -274.6130 -271.2193 -5.6929 -6.5876 -3.3193

JOB |

Energies

Energy Value Units
SCF Done: -2228.33098123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5037 -3.6207 -3.2710 6.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6542 -274.2651 -271.0115 -5.5851 -6.9580 -2.0545

JOB |

Energies

Energy Value Units
SCF Done: -2228.33098123 Eh
Zero-point correction 0.731284 Eh
Thermal correction to Energy 0.775879 Eh
Thermal correction to Enthalpy 0.776823 Eh
Thermal correction to Gibbs Free Energy 0.654362 Eh
Sum of electronic and zero-point Energies -2227.599697 Eh
Sum of electronic and thermal Energies -2227.555102 Eh
Sum of electronic and thermal Enthalpies -2227.554158 Eh
Sum of electronic and thermal Free Energies -2227.676620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5037 -3.6206 -3.2710 6.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6550 -274.2652 -271.0118 -5.5850 -6.9578 -2.0545

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