GENERAL INFO

Title: Benzoximate_CONF67_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352384
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: -1588.13655492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9142 -0.2690 -0.5207 2.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2644 -158.1784 -129.1335 -7.4254 8.8723 5.9687

JOB |

Energies

Energy Value Units
SCF Done: -1588.13655492 Eh
Zero-point correction 0.331179 Eh
Thermal correction to Energy 0.355797 Eh
Thermal correction to Enthalpy 0.356741 Eh
Thermal correction to Gibbs Free Energy 0.273273 Eh
Sum of electronic and zero-point Energies -1587.805376 Eh
Sum of electronic and thermal Energies -1587.780758 Eh
Sum of electronic and thermal Enthalpies -1587.779813 Eh
Sum of electronic and thermal Free Energies -1587.863282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9142 -0.2690 -0.5207 2.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2644 -158.1784 -129.1335 -7.4254 8.8723 5.9687

JOB |

Energies

Energy Value Units
SCF Done: -1588.13655492 Eh

Energy Value Units
HF -1588.1365549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9142 -0.2690 -0.5207 2.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2645 -158.1784 -129.1335 -7.4254 8.8723 5.9687

JOB |

Energies

Energy Value Units
SCF Done: -1588.13655492 Eh

Energy Value Units
HF -1588.1365549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9142 -0.2690 -0.5207 2.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2645 -158.1784 -129.1335 -7.4254 8.8723 5.9687

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1588.22044084 Eh

Energy Value Units
HF -1588.2204408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7321 -0.3281 -0.5628 1.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4438 -158.1788 -129.5342 -7.5922 8.9158 5.7293

Report data Creative Commons License
This HTML file Creative Commons License