GENERAL INFO

Title: binapacryl_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424393
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N2O6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1143.47617268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4200 6.0653 -1.2720 9.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3607 -146.5465 -138.9199 -2.8450 3.6914 -4.9318

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Energies

Energy Value Units
SCF Done: -1143.47617268 Eh
Zero-point correction 0.319144 Eh
Thermal correction to Energy 0.342594 Eh
Thermal correction to Enthalpy 0.343538 Eh
Thermal correction to Gibbs Free Energy 0.263743 Eh
Sum of electronic and zero-point Energies -1143.157029 Eh
Sum of electronic and thermal Energies -1143.133578 Eh
Sum of electronic and thermal Enthalpies -1143.132634 Eh
Sum of electronic and thermal Free Energies -1143.212429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4200 6.0653 -1.2720 9.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3607 -146.5465 -138.9199 -2.8450 3.6914 -4.9318

JOB |

Energies

Energy Value Units
SCF Done: -1143.47617268 Eh

Energy Value Units
HF -1143.4761727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4200 6.0653 -1.2720 9.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3607 -146.5465 -138.9199 -2.8450 3.6914 -4.9318

JOB |

Energies

Energy Value Units
SCF Done: -1143.47617268 Eh

Energy Value Units
HF -1143.4761727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4200 6.0653 -1.2720 9.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3607 -146.5465 -138.9199 -2.8450 3.6914 -4.9318

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1143.55368418 Eh

Energy Value Units
HF -1143.5536842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3691 5.9469 -1.3565 9.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4330 -145.7690 -138.3737 -2.8916 3.4678 -4.7289

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