GENERAL INFO

Title: imazamox_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431274
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H19N3O4
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: -1048.57969066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6400 3.4890 -1.0565 5.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1009 -139.6380 -132.6084 10.8111 -3.0160 -11.5065

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Energies

Energy Value Units
SCF Done: -1048.57969066 Eh
Zero-point correction 0.330701 Eh
Thermal correction to Energy 0.352579 Eh
Thermal correction to Enthalpy 0.353523 Eh
Thermal correction to Gibbs Free Energy 0.278706 Eh
Sum of electronic and zero-point Energies -1048.248990 Eh
Sum of electronic and thermal Energies -1048.227112 Eh
Sum of electronic and thermal Enthalpies -1048.226167 Eh
Sum of electronic and thermal Free Energies -1048.300984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6400 3.4890 -1.0565 5.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1009 -139.6380 -132.6084 10.8111 -3.0160 -11.5065

JOB |

Energies

Energy Value Units
SCF Done: -1048.57969066 Eh

Energy Value Units
HF -1048.5796907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6400 3.4890 -1.0565 5.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1009 -139.6380 -132.6084 10.8111 -3.0160 -11.5065

JOB |

Energies

Energy Value Units
SCF Done: -1048.57969066 Eh

Energy Value Units
HF -1048.5796907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6400 3.4890 -1.0565 5.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1009 -139.6380 -132.6084 10.8111 -3.0160 -11.5065

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1048.64915720 Eh

Energy Value Units
HF -1048.6491572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6853 3.3283 -1.1869 5.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6076 -139.4864 -132.2343 11.0980 -2.5880 -11.3700

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