GENERAL INFO

Title: metominostrobin_Z_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423959
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

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Energies

Energy Value Units
SCF Done: -954.768765495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1484 0.0639 4.9276 5.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3539 -110.4019 -127.7942 11.4038 9.8636 -8.4706

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Energies

Energy Value Units
SCF Done: -954.768765495 Eh
Zero-point correction 0.292311 Eh
Thermal correction to Energy 0.312058 Eh
Thermal correction to Enthalpy 0.313002 Eh
Thermal correction to Gibbs Free Energy 0.241944 Eh
Sum of electronic and zero-point Energies -954.476454 Eh
Sum of electronic and thermal Energies -954.456707 Eh
Sum of electronic and thermal Enthalpies -954.455763 Eh
Sum of electronic and thermal Free Energies -954.526822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1484 0.0639 4.9276 5.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3539 -110.4019 -127.7942 11.4038 9.8636 -8.4706

JOB |

Energies

Energy Value Units
SCF Done: -954.768765495 Eh

Energy Value Units
HF -954.7687655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1484 0.0639 4.9276 5.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3539 -110.4019 -127.7942 11.4038 9.8636 -8.4706

JOB |

Energies

Energy Value Units
SCF Done: -954.768765495 Eh

Energy Value Units
HF -954.7687655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1484 0.0639 4.9276 5.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3539 -110.4019 -127.7942 11.4038 9.8636 -8.4706

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -954.835011455 Eh

Energy Value Units
HF -954.8350115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1603 0.0485 4.7441 5.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8084 -110.2364 -127.6652 11.2590 9.6658 -8.3527

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