GENERAL INFO

Title: metominostrobin_Z_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233682
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: -954.768700290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3200 -1.3588 -3.3378 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5003 -99.8143 -128.3394 -2.7856 -2.0921 10.2928

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Energies

Energy Value Units
SCF Done: -954.768700291 Eh
Zero-point correction 0.292170 Eh
Thermal correction to Energy 0.312020 Eh
Thermal correction to Enthalpy 0.312964 Eh
Thermal correction to Gibbs Free Energy 0.241310 Eh
Sum of electronic and zero-point Energies -954.476531 Eh
Sum of electronic and thermal Energies -954.456681 Eh
Sum of electronic and thermal Enthalpies -954.455737 Eh
Sum of electronic and thermal Free Energies -954.527390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3200 -1.3588 -3.3378 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5003 -99.8143 -128.3394 -2.7856 -2.0921 10.2928

JOB |

Energies

Energy Value Units
SCF Done: -954.768700291 Eh

Energy Value Units
HF -954.7687003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3200 -1.3588 -3.3378 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5003 -99.8143 -128.3394 -2.7856 -2.0921 10.2928

JOB |

Energies

Energy Value Units
SCF Done: -954.768700291 Eh

Energy Value Units
HF -954.7687003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3200 -1.3588 -3.3378 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5003 -99.8143 -128.3394 -2.7856 -2.0921 10.2928

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -954.834892322 Eh

Energy Value Units
HF -954.8348923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3444 -1.4310 -3.3612 3.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2114 -100.0182 -127.9701 -3.0275 -1.9560 10.0851

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