GENERAL INFO

Title: Nicotine_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353082
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -499.149188728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9060 -1.4813 -0.9211 3.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2108 -72.3662 -74.0873 -5.9038 -9.5352 1.2548

JOB |

Energies

Energy Value Units
SCF Done: -499.149188728 Eh
Zero-point correction 0.226191 Eh
Thermal correction to Energy 0.236647 Eh
Thermal correction to Enthalpy 0.237592 Eh
Thermal correction to Gibbs Free Energy 0.189445 Eh
Sum of electronic and zero-point Energies -498.922998 Eh
Sum of electronic and thermal Energies -498.912541 Eh
Sum of electronic and thermal Enthalpies -498.911597 Eh
Sum of electronic and thermal Free Energies -498.959743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9060 -1.4813 -0.9211 3.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2108 -72.3662 -74.0873 -5.9038 -9.5352 1.2548

JOB |

Energies

Energy Value Units
SCF Done: -499.149188728 Eh

Energy Value Units
HF -499.1491887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9060 -1.4813 -0.9211 3.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2108 -72.3662 -74.0873 -5.9038 -9.5352 1.2548

JOB |

Energies

Energy Value Units
SCF Done: -499.149188728 Eh

Energy Value Units
HF -499.1491887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9060 -1.4813 -0.9211 3.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2108 -72.3662 -74.0873 -5.9038 -9.5352 1.2548

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -499.181845203 Eh

Energy Value Units
HF -499.1818452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8640 -1.4646 -0.9188 3.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1970 -72.3593 -73.8769 -5.7281 -9.2842 1.2393

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