GENERAL INFO

Title: oxadiargyl_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365329
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: -1835.86221039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6454 6.4377 -3.1447 7.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4458 -132.2856 -156.8202 2.8677 -11.2422 9.4389

JOB |

Energies

Energy Value Units
SCF Done: -1835.86221039 Eh
Zero-point correction 0.265308 Eh
Thermal correction to Energy 0.286975 Eh
Thermal correction to Enthalpy 0.287919 Eh
Thermal correction to Gibbs Free Energy 0.212286 Eh
Sum of electronic and zero-point Energies -1835.596902 Eh
Sum of electronic and thermal Energies -1835.575235 Eh
Sum of electronic and thermal Enthalpies -1835.574291 Eh
Sum of electronic and thermal Free Energies -1835.649925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6454 6.4377 -3.1447 7.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4458 -132.2856 -156.8202 2.8677 -11.2422 9.4389

JOB |

Energies

Energy Value Units
SCF Done: -1835.86221039 Eh

Energy Value Units
HF -1835.8622104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6454 6.4377 -3.1447 7.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4458 -132.2856 -156.8202 2.8677 -11.2422 9.4389

JOB |

Energies

Energy Value Units
SCF Done: -1835.86221039 Eh

Energy Value Units
HF -1835.8622104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6454 6.4377 -3.1447 7.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4458 -132.2856 -156.8202 2.8677 -11.2422 9.4389

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1835.93745804 Eh

Energy Value Units
HF -1835.937458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6205 6.4041 -3.1165 7.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4992 -132.4551 -156.1667 2.8634 -11.0183 9.2869

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