GENERAL INFO

Title: Naled_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388148
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: -6867.87628967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4171 -0.9403 4.8823 5.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9029 -111.8999 -129.8787 -0.6651 17.7513 1.2305

JOB |

Energies

Energy Value Units
SCF Done: -6867.87628967 Eh
Zero-point correction 0.121753 Eh
Thermal correction to Energy 0.137906 Eh
Thermal correction to Enthalpy 0.138850 Eh
Thermal correction to Gibbs Free Energy 0.075029 Eh
Sum of electronic and zero-point Energies -6867.754537 Eh
Sum of electronic and thermal Energies -6867.738384 Eh
Sum of electronic and thermal Enthalpies -6867.737439 Eh
Sum of electronic and thermal Free Energies -6867.801261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4172 -0.9403 4.8823 5.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9029 -111.8999 -129.8787 -0.6651 17.7513 1.2305

JOB |

Energies

Energy Value Units
SCF Done: -6867.87628967 Eh

Energy Value Units
HF -6867.8762897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4171 -0.9403 4.8823 5.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9029 -111.8999 -129.8787 -0.6651 17.7513 1.2305

JOB |

Energies

Energy Value Units
SCF Done: -6867.87628967 Eh

Energy Value Units
HF -6867.8762897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4171 -0.9403 4.8823 5.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9029 -111.8999 -129.8787 -0.6651 17.7513 1.2305

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6867.96544118 Eh

Energy Value Units
HF -6867.9654412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5377 -1.1558 4.9217 5.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9344 -111.5031 -128.8624 -0.9589 17.3932 1.3574

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