GENERAL INFO

Title: Benzoximate_CONF46_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352386
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: -1588.13655497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9137 -0.2693 -0.5202 2.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2669 -158.1779 -129.1321 7.4280 -8.8722 5.9692

JOB |

Energies

Energy Value Units
SCF Done: -1588.13655496 Eh
Zero-point correction 0.331180 Eh
Thermal correction to Energy 0.355798 Eh
Thermal correction to Enthalpy 0.356742 Eh
Thermal correction to Gibbs Free Energy 0.273275 Eh
Sum of electronic and zero-point Energies -1587.805375 Eh
Sum of electronic and thermal Energies -1587.780757 Eh
Sum of electronic and thermal Enthalpies -1587.779813 Eh
Sum of electronic and thermal Free Energies -1587.863280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9137 -0.2693 -0.5202 2.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2669 -158.1779 -129.1321 7.4280 -8.8722 5.9692

JOB |

Energies

Energy Value Units
SCF Done: -1588.13655497 Eh

Energy Value Units
HF -1588.136555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9137 -0.2693 -0.5202 2.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2669 -158.1779 -129.1321 7.4280 -8.8722 5.9692

JOB |

Energies

Energy Value Units
SCF Done: -1588.13655496 Eh

Energy Value Units
HF -1588.136555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9137 -0.2693 -0.5202 2.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2669 -158.1779 -129.1321 7.4280 -8.8722 5.9692

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1588.22044097 Eh

Energy Value Units
HF -1588.220441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7316 -0.3283 -0.5622 1.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4463 -158.1782 -129.5327 7.5948 -8.9157 5.7298

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