GENERAL INFO

Title: binapacryl_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424396
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: -1143.47759469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3365 6.1973 1.2811 9.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6298 -145.2550 -139.6539 1.2718 3.9059 4.9134

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Energies

Energy Value Units
SCF Done: -1143.47759469 Eh
Zero-point correction 0.319095 Eh
Thermal correction to Energy 0.342546 Eh
Thermal correction to Enthalpy 0.343490 Eh
Thermal correction to Gibbs Free Energy 0.263223 Eh
Sum of electronic and zero-point Energies -1143.158500 Eh
Sum of electronic and thermal Energies -1143.135049 Eh
Sum of electronic and thermal Enthalpies -1143.134104 Eh
Sum of electronic and thermal Free Energies -1143.214372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3365 6.1973 1.2811 9.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6298 -145.2550 -139.6539 1.2718 3.9059 4.9134

JOB |

Energies

Energy Value Units
SCF Done: -1143.47759469 Eh

Energy Value Units
HF -1143.4775947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3365 6.1973 1.2811 9.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6298 -145.2550 -139.6539 1.2718 3.9059 4.9134

JOB |

Energies

Energy Value Units
SCF Done: -1143.47759469 Eh

Energy Value Units
HF -1143.4775947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3365 6.1973 1.2811 9.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6298 -145.2550 -139.6539 1.2718 3.9059 4.9134

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1143.55510272 Eh

Energy Value Units
HF -1143.5551027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2910 6.0893 1.3638 9.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7027 -144.4075 -139.1615 1.3037 3.6589 4.7544

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