GENERAL INFO

Title: metominostrobin_Z_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233677
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: -954.765279831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1573 4.5043 6.3897 8.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0128 -118.4914 -118.0885 4.3585 1.1104 -3.3169

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Energies

Energy Value Units
SCF Done: -954.765279831 Eh
Zero-point correction 0.292754 Eh
Thermal correction to Energy 0.312194 Eh
Thermal correction to Enthalpy 0.313138 Eh
Thermal correction to Gibbs Free Energy 0.243784 Eh
Sum of electronic and zero-point Energies -954.472526 Eh
Sum of electronic and thermal Energies -954.453086 Eh
Sum of electronic and thermal Enthalpies -954.452142 Eh
Sum of electronic and thermal Free Energies -954.521496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1573 4.5043 6.3897 8.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0128 -118.4914 -118.0885 4.3585 1.1104 -3.3169

JOB |

Energies

Energy Value Units
SCF Done: -954.765279831 Eh

Energy Value Units
HF -954.7652798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1573 4.5043 6.3897 8.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0128 -118.4914 -118.0885 4.3585 1.1104 -3.3169

JOB |

Energies

Energy Value Units
SCF Done: -954.765279831 Eh

Energy Value Units
HF -954.7652798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1573 4.5043 6.3897 8.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0128 -118.4914 -118.0885 4.3585 1.1104 -3.3169

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -954.831160422 Eh

Energy Value Units
HF -954.8311604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1251 4.3819 6.2594 7.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7637 -118.4334 -117.7051 4.0597 1.1719 -3.4678

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