GENERAL INFO

Title: naftifine_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465089
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C21H22N
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -868.271870915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5605 5.4255 1.6142 7.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4358 -91.2572 -115.7760 -20.9143 0.3843 7.6133

JOB |

Energies

Energy Value Units
SCF Done: -868.271870915 Eh
Zero-point correction 0.378156 Eh
Thermal correction to Energy 0.396997 Eh
Thermal correction to Enthalpy 0.397941 Eh
Thermal correction to Gibbs Free Energy 0.328948 Eh
Sum of electronic and zero-point Energies -867.893715 Eh
Sum of electronic and thermal Energies -867.874874 Eh
Sum of electronic and thermal Enthalpies -867.873929 Eh
Sum of electronic and thermal Free Energies -867.942923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5605 5.4255 1.6142 7.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4358 -91.2572 -115.7760 -20.9143 0.3843 7.6133

JOB |

Energies

Energy Value Units
SCF Done: -868.271870915 Eh

Energy Value Units
HF -868.2718709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5605 5.4255 1.6142 7.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4358 -91.2572 -115.7760 -20.9143 0.3843 7.6133

JOB |

Energies

Energy Value Units
SCF Done: -868.271870915 Eh

Energy Value Units
HF -868.2718709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5605 5.4255 1.6142 7.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4358 -91.2572 -115.7760 -20.9143 0.3843 7.6133

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -868.332089798 Eh

Energy Value Units
HF -868.3320898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5485 5.3653 1.5818 7.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1819 -91.1908 -115.5869 -20.5539 0.2319 7.4264

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