GENERAL INFO

Title: Nicotine_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353084
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: -499.151117877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9453 -0.5877 1.5099 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2221 -73.5805 -72.7489 1.6288 -10.2792 -0.6068

JOB |

Energies

Energy Value Units
SCF Done: -499.151117877 Eh
Zero-point correction 0.225600 Eh
Thermal correction to Energy 0.236204 Eh
Thermal correction to Enthalpy 0.237148 Eh
Thermal correction to Gibbs Free Energy 0.188194 Eh
Sum of electronic and zero-point Energies -498.925518 Eh
Sum of electronic and thermal Energies -498.914914 Eh
Sum of electronic and thermal Enthalpies -498.913970 Eh
Sum of electronic and thermal Free Energies -498.962924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9453 -0.5877 1.5099 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2221 -73.5805 -72.7489 1.6288 -10.2792 -0.6068

JOB |

Energies

Energy Value Units
SCF Done: -499.151117877 Eh

Energy Value Units
HF -499.1511179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9453 -0.5877 1.5099 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2221 -73.5805 -72.7489 1.6288 -10.2792 -0.6068

JOB |

Energies

Energy Value Units
SCF Done: -499.151117877 Eh

Energy Value Units
HF -499.1511179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9453 -0.5877 1.5099 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2221 -73.5805 -72.7489 1.6288 -10.2792 -0.6068

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -499.183878939 Eh

Energy Value Units
HF -499.1838789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8972 -0.5853 1.4884 3.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1807 -73.5439 -72.5862 1.5576 -9.9871 -0.5670

Report data Creative Commons License
This HTML file Creative Commons License