GENERAL INFO

Title: metominostrobin_E_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233694
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

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Energies

Energy Value Units
SCF Done: -954.767712131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6169 -2.5465 5.9024 7.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4473 -120.4926 -117.5918 12.0317 1.5358 2.7227

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Energies

Energy Value Units
SCF Done: -954.767712131 Eh
Zero-point correction 0.292582 Eh
Thermal correction to Energy 0.312306 Eh
Thermal correction to Enthalpy 0.313250 Eh
Thermal correction to Gibbs Free Energy 0.242208 Eh
Sum of electronic and zero-point Energies -954.475130 Eh
Sum of electronic and thermal Energies -954.455406 Eh
Sum of electronic and thermal Enthalpies -954.454462 Eh
Sum of electronic and thermal Free Energies -954.525504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6169 -2.5465 5.9024 7.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4473 -120.4926 -117.5918 12.0317 1.5358 2.7227

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Energies

Energy Value Units
SCF Done: -954.767712131 Eh

Energy Value Units
HF -954.7677121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6169 -2.5465 5.9024 7.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4473 -120.4926 -117.5918 12.0317 1.5358 2.7227

JOB |

Energies

Energy Value Units
SCF Done: -954.767712131 Eh

Energy Value Units
HF -954.7677121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6169 -2.5465 5.9024 7.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4473 -120.4926 -117.5918 12.0317 1.5358 2.7227

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -954.833580196 Eh

Energy Value Units
HF -954.8335802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5212 -2.5327 5.7438 7.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9662 -120.4095 -117.2641 11.9449 1.4347 2.8004

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