GENERAL INFO

Title: Benzoximate_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352387
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H18ClNO5
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: -1588.13747438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2566 -0.4598 0.2629 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8078 -157.3370 -135.7743 -5.1843 8.7628 -1.7857

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Energies

Energy Value Units
SCF Done: -1588.13747438 Eh
Zero-point correction 0.331480 Eh
Thermal correction to Energy 0.355950 Eh
Thermal correction to Enthalpy 0.356894 Eh
Thermal correction to Gibbs Free Energy 0.274651 Eh
Sum of electronic and zero-point Energies -1587.805994 Eh
Sum of electronic and thermal Energies -1587.781524 Eh
Sum of electronic and thermal Enthalpies -1587.780580 Eh
Sum of electronic and thermal Free Energies -1587.862823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2566 -0.4598 0.2629 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8078 -157.3370 -135.7743 -5.1843 8.7628 -1.7857

JOB |

Energies

Energy Value Units
SCF Done: -1588.13747438 Eh

Energy Value Units
HF -1588.1374744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2566 -0.4598 0.2629 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8078 -157.3370 -135.7743 -5.1843 8.7628 -1.7857

JOB |

Energies

Energy Value Units
SCF Done: -1588.13747438 Eh

Energy Value Units
HF -1588.1374744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2566 -0.4598 0.2629 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8078 -157.3370 -135.7743 -5.1843 8.7628 -1.7857

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1588.22128978 Eh

Energy Value Units
HF -1588.2212898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0647 -0.5031 0.1762 2.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0242 -157.5056 -135.9919 -5.2382 8.6207 -1.8271

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