GENERAL INFO

Title: naftifine_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432088
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H21N
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -867.898504528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2104 -0.8170 0.4887 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9453 -128.4523 -127.9979 -9.5642 -5.1154 -9.6809

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Energies

Energy Value Units
SCF Done: -867.898504528 Eh
Zero-point correction 0.362294 Eh
Thermal correction to Energy 0.381053 Eh
Thermal correction to Enthalpy 0.381997 Eh
Thermal correction to Gibbs Free Energy 0.313897 Eh
Sum of electronic and zero-point Energies -867.536210 Eh
Sum of electronic and thermal Energies -867.517451 Eh
Sum of electronic and thermal Enthalpies -867.516507 Eh
Sum of electronic and thermal Free Energies -867.584608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2104 -0.8170 0.4887 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9453 -128.4523 -127.9979 -9.5642 -5.1154 -9.6809

JOB |

Energies

Energy Value Units
SCF Done: -867.898504528 Eh

Energy Value Units
HF -867.8985045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2104 -0.8170 0.4887 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9453 -128.4523 -127.9979 -9.5642 -5.1154 -9.6809

JOB |

Energies

Energy Value Units
SCF Done: -867.898504528 Eh

Energy Value Units
HF -867.8985045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2104 -0.8170 0.4887 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9453 -128.4523 -127.9979 -9.5642 -5.1154 -9.6809

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -867.957582479 Eh

Energy Value Units
HF -867.9575825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2112 -0.7847 0.4529 1.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3735 -128.4058 -127.9132 -9.1867 -4.9613 -9.3579

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