GENERAL INFO

Title: oxadiargyl_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365330
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: -1835.86254309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9012 6.6450 -1.8839 7.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0975 -138.6224 -148.0924 7.2167 -11.8090 12.7424

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Energies

Energy Value Units
SCF Done: -1835.86254309 Eh
Zero-point correction 0.265215 Eh
Thermal correction to Energy 0.286828 Eh
Thermal correction to Enthalpy 0.287772 Eh
Thermal correction to Gibbs Free Energy 0.212375 Eh
Sum of electronic and zero-point Energies -1835.597328 Eh
Sum of electronic and thermal Energies -1835.575715 Eh
Sum of electronic and thermal Enthalpies -1835.574771 Eh
Sum of electronic and thermal Free Energies -1835.650168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9012 6.6450 -1.8839 7.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0975 -138.6224 -148.0924 7.2167 -11.8090 12.7424

JOB |

Energies

Energy Value Units
SCF Done: -1835.86254309 Eh

Energy Value Units
HF -1835.8625431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9012 6.6450 -1.8839 7.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0975 -138.6224 -148.0924 7.2167 -11.8090 12.7424

JOB |

Energies

Energy Value Units
SCF Done: -1835.86254309 Eh

Energy Value Units
HF -1835.8625431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9012 6.6450 -1.8839 7.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0975 -138.6224 -148.0924 7.2167 -11.8090 12.7424

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1835.93764805 Eh

Energy Value Units
HF -1835.9376481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8623 6.6211 -1.8364 7.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0511 -138.5730 -147.5640 6.9128 -11.7307 12.5569

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