GENERAL INFO

Title: cyprodinil_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271037
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15N3
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

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Energies

Energy Value Units
SCF Done: -707.005565708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0333 0.1797 0.0004 3.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0047 -88.3521 -106.3300 5.3587 0.0008 0.0029

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Energies

Energy Value Units
SCF Done: -707.005565708 Eh
Zero-point correction 0.263280 Eh
Thermal correction to Energy 0.278143 Eh
Thermal correction to Enthalpy 0.279087 Eh
Thermal correction to Gibbs Free Energy 0.219658 Eh
Sum of electronic and zero-point Energies -706.742286 Eh
Sum of electronic and thermal Energies -706.727423 Eh
Sum of electronic and thermal Enthalpies -706.726479 Eh
Sum of electronic and thermal Free Energies -706.785908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0333 0.1797 0.0004 3.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0047 -88.3521 -106.3300 5.3587 0.0008 0.0029

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Energies

Energy Value Units
SCF Done: -707.005565708 Eh

Energy Value Units
HF -707.0055657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0333 0.1797 0.0004 3.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0047 -88.3521 -106.3300 5.3587 0.0008 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -707.005565708 Eh

Energy Value Units
HF -707.0055657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0333 0.1797 0.0004 3.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0047 -88.3521 -106.3300 5.3587 0.0008 0.0029

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.055082744 Eh

Energy Value Units
HF -707.0550827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0325 0.1346 0.0004 3.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4814 -88.4074 -105.9303 5.1854 0.0008 0.0028

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