GENERAL INFO

Title: hymexazole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380978
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H5NO2
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: -360.709123710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2776 0.8923 -1.0210 6.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0630 -36.8812 -41.1947 -7.8445 1.0998 -2.2732

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Energies

Energy Value Units
SCF Done: -360.709123710 Eh
Zero-point correction 0.089423 Eh
Thermal correction to Energy 0.095701 Eh
Thermal correction to Enthalpy 0.096645 Eh
Thermal correction to Gibbs Free Energy 0.059328 Eh
Sum of electronic and zero-point Energies -360.619701 Eh
Sum of electronic and thermal Energies -360.613423 Eh
Sum of electronic and thermal Enthalpies -360.612478 Eh
Sum of electronic and thermal Free Energies -360.649796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2776 0.8923 -1.0210 6.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0630 -36.8812 -41.1947 -7.8445 1.0998 -2.2732

JOB |

Energies

Energy Value Units
SCF Done: -360.709123710 Eh

Energy Value Units
HF -360.7091237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2776 0.8923 -1.0210 6.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0630 -36.8812 -41.1947 -7.8445 1.0998 -2.2732

JOB |

Energies

Energy Value Units
SCF Done: -360.709123710 Eh

Energy Value Units
HF -360.7091237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2776 0.8923 -1.0210 6.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0630 -36.8812 -41.1947 -7.8445 1.0998 -2.2732

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -360.734893776 Eh

Energy Value Units
HF -360.7348938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2864 0.9387 -0.9753 6.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8753 -36.7128 -41.0121 -7.6738 1.0482 -2.1984

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