GENERAL INFO

Title: oxadiargyl_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365328
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14Cl2N2O3
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: -1835.86221046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6456 6.4394 -3.1448 7.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4477 -132.2818 -156.8234 -2.8677 11.2417 9.4377

JOB |

Energies

Energy Value Units
SCF Done: -1835.86221046 Eh
Zero-point correction 0.265306 Eh
Thermal correction to Energy 0.286973 Eh
Thermal correction to Enthalpy 0.287917 Eh
Thermal correction to Gibbs Free Energy 0.212286 Eh
Sum of electronic and zero-point Energies -1835.596905 Eh
Sum of electronic and thermal Energies -1835.575238 Eh
Sum of electronic and thermal Enthalpies -1835.574294 Eh
Sum of electronic and thermal Free Energies -1835.649924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6456 6.4394 -3.1448 7.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4477 -132.2818 -156.8234 -2.8677 11.2417 9.4377

JOB |

Energies

Energy Value Units
SCF Done: -1835.86221046 Eh

Energy Value Units
HF -1835.8622105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6456 6.4394 -3.1448 7.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4477 -132.2818 -156.8234 -2.8677 11.2417 9.4377

JOB |

Energies

Energy Value Units
SCF Done: -1835.86221046 Eh

Energy Value Units
HF -1835.8622105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6456 6.4394 -3.1448 7.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4477 -132.2818 -156.8234 -2.8677 11.2417 9.4377

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1835.93745735 Eh

Energy Value Units
HF -1835.9374573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6207 6.4058 -3.1166 7.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5011 -132.4515 -156.1699 -2.8633 11.0179 9.2858

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