GENERAL INFO

Title: isoxaben_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372013
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24N2O4
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1111.09443019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1665 -1.2825 -8.8225 9.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4285 -122.3005 -143.7323 1.4990 8.8916 -0.0084

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Energies

Energy Value Units
SCF Done: -1111.09443019 Eh
Zero-point correction 0.397971 Eh
Thermal correction to Energy 0.422566 Eh
Thermal correction to Enthalpy 0.423511 Eh
Thermal correction to Gibbs Free Energy 0.343260 Eh
Sum of electronic and zero-point Energies -1110.696459 Eh
Sum of electronic and thermal Energies -1110.671864 Eh
Sum of electronic and thermal Enthalpies -1110.670920 Eh
Sum of electronic and thermal Free Energies -1110.751170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1665 -1.2825 -8.8225 9.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4286 -122.3006 -143.7323 1.4990 8.8916 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -1111.09443019 Eh

Energy Value Units
HF -1111.0944302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1665 -1.2825 -8.8224 9.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4285 -122.3005 -143.7323 1.4990 8.8916 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -1111.09443019 Eh

Energy Value Units
HF -1111.0944302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1665 -1.2825 -8.8224 9.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4285 -122.3005 -143.7323 1.4990 8.8916 -0.0084

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1111.17069324 Eh

Energy Value Units
HF -1111.1706932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1457 -1.2648 -8.4580 8.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8103 -122.4971 -143.3506 1.4864 8.5148 0.1029

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