GENERAL INFO

Title: oxadiargyl_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365326
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: -1835.86254299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8999 6.6456 -1.8826 7.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0965 -138.6298 -148.0845 -7.2192 11.8180 12.7450

JOB |

Energies

Energy Value Units
SCF Done: -1835.86254299 Eh
Zero-point correction 0.265215 Eh
Thermal correction to Energy 0.286827 Eh
Thermal correction to Enthalpy 0.287771 Eh
Thermal correction to Gibbs Free Energy 0.212373 Eh
Sum of electronic and zero-point Energies -1835.597328 Eh
Sum of electronic and thermal Energies -1835.575716 Eh
Sum of electronic and thermal Enthalpies -1835.574772 Eh
Sum of electronic and thermal Free Energies -1835.650170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8999 6.6456 -1.8826 7.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0965 -138.6298 -148.0845 -7.2192 11.8180 12.7450

JOB |

Energies

Energy Value Units
SCF Done: -1835.86254299 Eh

Energy Value Units
HF -1835.862543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8999 6.6456 -1.8826 7.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0965 -138.6298 -148.0845 -7.2192 11.8180 12.7450

JOB |

Energies

Energy Value Units
SCF Done: -1835.86254299 Eh

Energy Value Units
HF -1835.862543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8999 6.6456 -1.8826 7.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0965 -138.6298 -148.0845 -7.2192 11.8180 12.7450

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1835.93764854 Eh

Energy Value Units
HF -1835.9376485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8610 6.6217 -1.8351 7.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0501 -138.5804 -147.5563 -6.9153 11.7395 12.5594

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