GENERAL INFO

Title: Nicotine_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353085
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

JOB |

Energies

Energy Value Units
SCF Done: -499.137387354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4836 -0.6155 2.4957 2.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2422 -73.8910 -75.9480 -1.1014 6.4683 -0.0544

JOB |

Energies

Energy Value Units
SCF Done: -499.137387354 Eh
Zero-point correction 0.225631 Eh
Thermal correction to Energy 0.236259 Eh
Thermal correction to Enthalpy 0.237204 Eh
Thermal correction to Gibbs Free Energy 0.188250 Eh
Sum of electronic and zero-point Energies -498.911756 Eh
Sum of electronic and thermal Energies -498.901128 Eh
Sum of electronic and thermal Enthalpies -498.900184 Eh
Sum of electronic and thermal Free Energies -498.949137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4836 -0.6155 2.4957 2.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2422 -73.8910 -75.9480 -1.1014 6.4683 -0.0544

JOB |

Energies

Energy Value Units
SCF Done: -499.137387354 Eh

Energy Value Units
HF -499.1373874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4836 -0.6155 2.4957 2.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2422 -73.8910 -75.9480 -1.1014 6.4683 -0.0544

JOB |

Energies

Energy Value Units
SCF Done: -499.137387354 Eh

Energy Value Units
HF -499.1373874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4836 -0.6155 2.4957 2.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2422 -73.8910 -75.9480 -1.1014 6.4683 -0.0544

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -499.170804723 Eh

Energy Value Units
HF -499.1708047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4658 -0.6008 2.3984 2.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3952 -73.7933 -75.7345 -1.0471 6.2707 -0.0938

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