GENERAL INFO

Title: cyprodinil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396338
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: -707.005780968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7016 0.3397 0.0003 2.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1307 -90.6914 -106.3029 -4.6999 -0.0031 -0.0009

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Energies

Energy Value Units
SCF Done: -707.005780968 Eh
Zero-point correction 0.262791 Eh
Thermal correction to Energy 0.276949 Eh
Thermal correction to Enthalpy 0.277893 Eh
Thermal correction to Gibbs Free Energy 0.219898 Eh
Sum of electronic and zero-point Energies -706.742990 Eh
Sum of electronic and thermal Energies -706.728832 Eh
Sum of electronic and thermal Enthalpies -706.727888 Eh
Sum of electronic and thermal Free Energies -706.785883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7016 0.3397 0.0003 2.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1307 -90.6914 -106.3029 -4.6999 -0.0031 -0.0009

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Energies

Energy Value Units
SCF Done: -707.005780968 Eh

Energy Value Units
HF -707.005781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7016 0.3397 0.0003 2.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1307 -90.6914 -106.3029 -4.6999 -0.0031 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -707.005780968 Eh

Energy Value Units
HF -707.005781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7016 0.3397 0.0003 2.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1307 -90.6914 -106.3029 -4.6999 -0.0031 -0.0009

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.055299262 Eh

Energy Value Units
HF -707.0552993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6547 0.2989 0.0003 2.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7489 -90.6419 -105.9023 -4.6552 -0.0029 -0.0008

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