GENERAL INFO

Title: dymron_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379835
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20N2O
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: -844.912527096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1777 3.9389 2.9852 6.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0817 -120.0848 -121.1411 10.1098 1.0995 -6.2024

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Energies

Energy Value Units
SCF Done: -844.912527096 Eh
Zero-point correction 0.335871 Eh
Thermal correction to Energy 0.354010 Eh
Thermal correction to Enthalpy 0.354954 Eh
Thermal correction to Gibbs Free Energy 0.288289 Eh
Sum of electronic and zero-point Energies -844.576656 Eh
Sum of electronic and thermal Energies -844.558517 Eh
Sum of electronic and thermal Enthalpies -844.557573 Eh
Sum of electronic and thermal Free Energies -844.624238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1777 3.9389 2.9852 6.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0817 -120.0848 -121.1411 10.1098 1.0995 -6.2024

JOB |

Energies

Energy Value Units
SCF Done: -844.912527096 Eh

Energy Value Units
HF -844.9125271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1777 3.9389 2.9852 6.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0817 -120.0848 -121.1411 10.1098 1.0995 -6.2024

JOB |

Energies

Energy Value Units
SCF Done: -844.912527096 Eh

Energy Value Units
HF -844.9125271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1777 3.9389 2.9852 6.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0817 -120.0848 -121.1411 10.1098 1.0995 -6.2024

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -844.968937548 Eh

Energy Value Units
HF -844.9689375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1926 3.8656 2.9301 6.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2378 -120.1647 -120.8955 9.9268 1.0768 -6.1646

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