GENERAL INFO

Title: Nicotine_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353083
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H14N2
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: -499.150576711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9491 0.0801 3.9521 4.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3036 -73.7728 -75.7784 1.0676 8.1778 -0.1011

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Energies

Energy Value Units
SCF Done: -499.150576711 Eh
Zero-point correction 0.225663 Eh
Thermal correction to Energy 0.236232 Eh
Thermal correction to Enthalpy 0.237176 Eh
Thermal correction to Gibbs Free Energy 0.188481 Eh
Sum of electronic and zero-point Energies -498.924914 Eh
Sum of electronic and thermal Energies -498.914345 Eh
Sum of electronic and thermal Enthalpies -498.913400 Eh
Sum of electronic and thermal Free Energies -498.962095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9491 0.0801 3.9521 4.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3036 -73.7728 -75.7784 1.0676 8.1778 -0.1011

JOB |

Energies

Energy Value Units
SCF Done: -499.150576711 Eh

Energy Value Units
HF -499.1505767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9491 0.0801 3.9521 4.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3036 -73.7728 -75.7784 1.0676 8.1778 -0.1011

JOB |

Energies

Energy Value Units
SCF Done: -499.150576711 Eh

Energy Value Units
HF -499.1505767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9491 0.0801 3.9521 4.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3036 -73.7728 -75.7784 1.0676 8.1778 -0.1011

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -499.183337731 Eh

Energy Value Units
HF -499.1833377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9334 0.0666 3.8318 4.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4767 -73.7276 -75.5373 1.0633 7.9970 -0.1371

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