GENERAL INFO

Title: metominostrobin_E_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423975
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -954.771624731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8949 -1.2561 3.0046 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9554 -129.8043 -112.4458 -3.8980 -5.2802 4.1541

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Energies

Energy Value Units
SCF Done: -954.771624731 Eh
Zero-point correction 0.292213 Eh
Thermal correction to Energy 0.311966 Eh
Thermal correction to Enthalpy 0.312910 Eh
Thermal correction to Gibbs Free Energy 0.241493 Eh
Sum of electronic and zero-point Energies -954.479411 Eh
Sum of electronic and thermal Energies -954.459659 Eh
Sum of electronic and thermal Enthalpies -954.458715 Eh
Sum of electronic and thermal Free Energies -954.530132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8949 -1.2561 3.0046 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9554 -129.8043 -112.4458 -3.8980 -5.2802 4.1541

JOB |

Energies

Energy Value Units
SCF Done: -954.771624731 Eh

Energy Value Units
HF -954.7716247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8949 -1.2561 3.0046 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9554 -129.8043 -112.4458 -3.8980 -5.2802 4.1541

JOB |

Energies

Energy Value Units
SCF Done: -954.771624731 Eh

Energy Value Units
HF -954.7716247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8949 -1.2561 3.0046 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9554 -129.8043 -112.4458 -3.8980 -5.2802 4.1541

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.838057260 Eh

Energy Value Units
HF -954.8380573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7853 -1.3547 3.0187 4.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3610 -129.3227 -112.6016 -3.9715 -4.9830 4.1057

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