GENERAL INFO

Title: Naled_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388147
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H7Br2Cl2O4P
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: -6867.87380289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5963 -0.2169 -2.0101 4.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3361 -113.2095 -125.6764 5.0558 8.1844 -6.5124

JOB |

Energies

Energy Value Units
SCF Done: -6867.87380289 Eh
Zero-point correction 0.121632 Eh
Thermal correction to Energy 0.138821 Eh
Thermal correction to Enthalpy 0.139765 Eh
Thermal correction to Gibbs Free Energy 0.072264 Eh
Sum of electronic and zero-point Energies -6867.752171 Eh
Sum of electronic and thermal Energies -6867.734982 Eh
Sum of electronic and thermal Enthalpies -6867.734038 Eh
Sum of electronic and thermal Free Energies -6867.801538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5963 -0.2169 -2.0101 4.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3361 -113.2095 -125.6764 5.0558 8.1844 -6.5124

JOB |

Energies

Energy Value Units
SCF Done: -6867.87380289 Eh

Energy Value Units
HF -6867.8738029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5963 -0.2169 -2.0101 4.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3361 -113.2095 -125.6764 5.0558 8.1844 -6.5124

JOB |

Energies

Energy Value Units
SCF Done: -6867.87380289 Eh

Energy Value Units
HF -6867.8738029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5963 -0.2169 -2.0101 4.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3361 -113.2095 -125.6764 5.0558 8.1844 -6.5124

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6867.96323987 Eh

Energy Value Units
HF -6867.9632399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4752 -0.4578 -2.2044 4.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1761 -112.7258 -124.8670 5.0449 8.6944 -6.2556

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