GENERAL INFO

Title: naftifine_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466118
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: -868.271525288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7919 5.1012 0.1576 5.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9567 -89.4559 -131.3689 -4.0028 -6.5423 -2.7226

JOB |

Energies

Energy Value Units
SCF Done: -868.271525288 Eh
Zero-point correction 0.378365 Eh
Thermal correction to Energy 0.397186 Eh
Thermal correction to Enthalpy 0.398130 Eh
Thermal correction to Gibbs Free Energy 0.328549 Eh
Sum of electronic and zero-point Energies -867.893160 Eh
Sum of electronic and thermal Energies -867.874339 Eh
Sum of electronic and thermal Enthalpies -867.873395 Eh
Sum of electronic and thermal Free Energies -867.942977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7919 5.1012 0.1576 5.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9566 -89.4560 -131.3689 -4.0028 -6.5423 -2.7226

JOB |

Energies

Energy Value Units
SCF Done: -868.271525288 Eh

Energy Value Units
HF -868.2715253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7919 5.1012 0.1576 5.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9566 -89.4560 -131.3689 -4.0028 -6.5423 -2.7226

JOB |

Energies

Energy Value Units
SCF Done: -868.271525288 Eh

Energy Value Units
HF -868.2715253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7919 5.1012 0.1576 5.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9566 -89.4560 -131.3689 -4.0028 -6.5423 -2.7226

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -868.331801455 Eh

Energy Value Units
HF -868.3318015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7884 5.0660 0.1469 5.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8025 -89.6690 -130.7391 -3.8862 -6.2026 -2.5825

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