GENERAL INFO

Title: naftifine_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465086
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: -868.271525267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7902 5.0996 0.1580 5.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9448 -89.4646 -131.3697 -4.0004 -6.5411 -2.7215

JOB |

Energies

Energy Value Units
SCF Done: -868.271525267 Eh
Zero-point correction 0.378365 Eh
Thermal correction to Energy 0.397185 Eh
Thermal correction to Enthalpy 0.398129 Eh
Thermal correction to Gibbs Free Energy 0.328562 Eh
Sum of electronic and zero-point Energies -867.893160 Eh
Sum of electronic and thermal Energies -867.874341 Eh
Sum of electronic and thermal Enthalpies -867.873396 Eh
Sum of electronic and thermal Free Energies -867.942964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7902 5.0996 0.1580 5.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9448 -89.4646 -131.3697 -4.0004 -6.5411 -2.7215

JOB |

Energies

Energy Value Units
SCF Done: -868.271525268 Eh

Energy Value Units
HF -868.2715253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7902 5.0996 0.1580 5.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9448 -89.4646 -131.3697 -4.0004 -6.5411 -2.7215

JOB |

Energies

Energy Value Units
SCF Done: -868.271525268 Eh

Energy Value Units
HF -868.2715253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7902 5.0996 0.1580 5.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9448 -89.4646 -131.3697 -4.0004 -6.5411 -2.7215

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -868.331800580 Eh

Energy Value Units
HF -868.3318006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7867 5.0644 0.1473 5.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7906 -89.6777 -130.7399 -3.8838 -6.2014 -2.5813

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