GENERAL INFO

Title: naftifine_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466120
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: -868.271376086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2094 -3.6265 0.1419 3.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7365 -97.3294 -122.9583 4.9043 2.4166 2.3355

JOB |

Energies

Energy Value Units
SCF Done: -868.271376086 Eh
Zero-point correction 0.378031 Eh
Thermal correction to Energy 0.397004 Eh
Thermal correction to Enthalpy 0.397948 Eh
Thermal correction to Gibbs Free Energy 0.327555 Eh
Sum of electronic and zero-point Energies -867.893345 Eh
Sum of electronic and thermal Energies -867.874372 Eh
Sum of electronic and thermal Enthalpies -867.873428 Eh
Sum of electronic and thermal Free Energies -867.943821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2094 -3.6265 0.1420 3.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7366 -97.3294 -122.9583 4.9043 2.4167 2.3355

JOB |

Energies

Energy Value Units
SCF Done: -868.271376086 Eh

Energy Value Units
HF -868.2713761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2094 -3.6265 0.1419 3.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7365 -97.3294 -122.9583 4.9043 2.4166 2.3355

JOB |

Energies

Energy Value Units
SCF Done: -868.271376086 Eh

Energy Value Units
HF -868.2713761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2094 -3.6265 0.1419 3.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7365 -97.3294 -122.9583 4.9043 2.4166 2.3355

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -868.331767487 Eh

Energy Value Units
HF -868.3317675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2160 -3.6119 0.1584 3.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2545 -97.4304 -122.6278 4.7017 2.3011 2.1890

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