GENERAL INFO

Title: cyprodinil_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396333
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -706.997085799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7622 0.4198 -0.0007 2.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6899 -89.7390 -106.3875 5.3503 0.0037 0.0090

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Energies

Energy Value Units
SCF Done: -706.997085799 Eh
Zero-point correction 0.262898 Eh
Thermal correction to Energy 0.277918 Eh
Thermal correction to Enthalpy 0.278862 Eh
Thermal correction to Gibbs Free Energy 0.218426 Eh
Sum of electronic and zero-point Energies -706.734188 Eh
Sum of electronic and thermal Energies -706.719168 Eh
Sum of electronic and thermal Enthalpies -706.718224 Eh
Sum of electronic and thermal Free Energies -706.778660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7622 0.4198 -0.0007 2.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6899 -89.7390 -106.3875 5.3503 0.0037 0.0090

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Energies

Energy Value Units
SCF Done: -706.997085799 Eh

Energy Value Units
HF -706.9970858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7622 0.4198 -0.0007 2.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6899 -89.7390 -106.3875 5.3503 0.0037 0.0090

JOB |

Energies

Energy Value Units
SCF Done: -706.997085799 Eh

Energy Value Units
HF -706.9970858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7622 0.4198 -0.0007 2.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6899 -89.7390 -106.3875 5.3503 0.0037 0.0090

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.046477467 Eh

Energy Value Units
HF -707.0464775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7409 0.3922 -0.0008 2.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1794 -89.7114 -106.0011 5.3277 0.0036 0.0087

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