GENERAL INFO

Title: binapacryl_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424394
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: -1143.47723343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6322 7.8320 -0.0468 10.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0154 -144.1762 -139.4022 2.7171 6.9028 0.1972

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Energies

Energy Value Units
SCF Done: -1143.47723343 Eh
Zero-point correction 0.318853 Eh
Thermal correction to Energy 0.342322 Eh
Thermal correction to Enthalpy 0.343266 Eh
Thermal correction to Gibbs Free Energy 0.263297 Eh
Sum of electronic and zero-point Energies -1143.158380 Eh
Sum of electronic and thermal Energies -1143.134911 Eh
Sum of electronic and thermal Enthalpies -1143.133967 Eh
Sum of electronic and thermal Free Energies -1143.213937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6322 7.8320 -0.0468 10.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0153 -144.1762 -139.4022 2.7171 6.9028 0.1972

JOB |

Energies

Energy Value Units
SCF Done: -1143.47723343 Eh

Energy Value Units
HF -1143.4772334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6322 7.8320 -0.0468 10.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0154 -144.1762 -139.4022 2.7171 6.9028 0.1972

JOB |

Energies

Energy Value Units
SCF Done: -1143.47723343 Eh

Energy Value Units
HF -1143.4772334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6322 7.8320 -0.0468 10.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0154 -144.1762 -139.4022 2.7171 6.9028 0.1972

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1143.55490632 Eh

Energy Value Units
HF -1143.5549063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6093 7.7776 0.0167 10.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1773 -143.3541 -138.8905 2.5808 6.5577 0.2413

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