GENERAL INFO

Title: metominostrobin_Z_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233681
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16N2O3
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: -954.764742544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6447 -0.4886 5.4399 6.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6258 -111.0297 -128.0676 12.3324 -10.6712 9.0641

JOB |

Energies

Energy Value Units
SCF Done: -954.764742544 Eh
Zero-point correction 0.292700 Eh
Thermal correction to Energy 0.312326 Eh
Thermal correction to Enthalpy 0.313270 Eh
Thermal correction to Gibbs Free Energy 0.242828 Eh
Sum of electronic and zero-point Energies -954.472042 Eh
Sum of electronic and thermal Energies -954.452416 Eh
Sum of electronic and thermal Enthalpies -954.451472 Eh
Sum of electronic and thermal Free Energies -954.521914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6447 -0.4886 5.4399 6.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6258 -111.0297 -128.0676 12.3324 -10.6712 9.0641

JOB |

Energies

Energy Value Units
SCF Done: -954.764742544 Eh

Energy Value Units
HF -954.7647425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6447 -0.4886 5.4399 6.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6258 -111.0297 -128.0676 12.3324 -10.6712 9.0641

JOB |

Energies

Energy Value Units
SCF Done: -954.764742544 Eh

Energy Value Units
HF -954.7647425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6447 -0.4886 5.4399 6.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6258 -111.0297 -128.0676 12.3324 -10.6712 9.0641

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.830533339 Eh

Energy Value Units
HF -954.8305333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6646 -0.4581 5.2496 6.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0843 -110.7944 -127.9369 12.2152 -10.4890 8.9497

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