GENERAL INFO

Title: Nicotine_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353086
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: -499.138213840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2782 0.2074 1.3027 2.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9990 -73.8918 -73.1838 -1.8706 -7.3938 0.3791

JOB |

Energies

Energy Value Units
SCF Done: -499.138213840 Eh
Zero-point correction 0.225671 Eh
Thermal correction to Energy 0.236291 Eh
Thermal correction to Enthalpy 0.237235 Eh
Thermal correction to Gibbs Free Energy 0.188322 Eh
Sum of electronic and zero-point Energies -498.912543 Eh
Sum of electronic and thermal Energies -498.901923 Eh
Sum of electronic and thermal Enthalpies -498.900979 Eh
Sum of electronic and thermal Free Energies -498.949892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2782 0.2074 1.3027 2.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9990 -73.8918 -73.1838 -1.8706 -7.3938 0.3791

JOB |

Energies

Energy Value Units
SCF Done: -499.138213840 Eh

Energy Value Units
HF -499.1382138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2782 0.2074 1.3027 2.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9990 -73.8918 -73.1838 -1.8706 -7.3938 0.3791

JOB |

Energies

Energy Value Units
SCF Done: -499.138213840 Eh

Energy Value Units
HF -499.1382138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2782 0.2074 1.3027 2.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9990 -73.8918 -73.1838 -1.8706 -7.3938 0.3791

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -499.171608071 Eh

Energy Value Units
HF -499.1716081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2267 0.1929 1.2665 2.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9272 -73.7951 -73.0696 -1.8246 -7.1161 0.4041

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