GENERAL INFO

Title: Benzoximate_CONF101_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352388
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: -1588.13684787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1947 -0.4086 0.0435 2.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1354 -158.2306 -130.9669 6.2590 -8.7097 0.6488

JOB |

Energies

Energy Value Units
SCF Done: -1588.13684787 Eh
Zero-point correction 0.331283 Eh
Thermal correction to Energy 0.356051 Eh
Thermal correction to Enthalpy 0.356995 Eh
Thermal correction to Gibbs Free Energy 0.272702 Eh
Sum of electronic and zero-point Energies -1587.805565 Eh
Sum of electronic and thermal Energies -1587.780797 Eh
Sum of electronic and thermal Enthalpies -1587.779853 Eh
Sum of electronic and thermal Free Energies -1587.864146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1947 -0.4086 0.0435 2.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1354 -158.2306 -130.9669 6.2590 -8.7097 0.6488

JOB |

Energies

Energy Value Units
SCF Done: -1588.13684787 Eh

Energy Value Units
HF -1588.1368479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1947 -0.4086 0.0435 2.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1354 -158.2306 -130.9669 6.2590 -8.7097 0.6488

JOB |

Energies

Energy Value Units
SCF Done: -1588.13684787 Eh

Energy Value Units
HF -1588.1368479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1947 -0.4086 0.0435 2.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1354 -158.2306 -130.9669 6.2590 -8.7097 0.6488

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1588.22069358 Eh

Energy Value Units
HF -1588.2206936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0104 -0.4604 -0.0353 2.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2838 -158.3024 -131.2883 6.3890 -8.6470 0.5384

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