GENERAL INFO

Title: chloramben_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378150
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H5Cl2NO2
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: -1395.59114796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4304 4.3458 0.5434 4.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9463 -72.5616 -88.4422 7.5386 -2.7875 -10.8866

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Energies

Energy Value Units
SCF Done: -1395.59114796 Eh
Zero-point correction 0.111455 Eh
Thermal correction to Energy 0.122676 Eh
Thermal correction to Enthalpy 0.123621 Eh
Thermal correction to Gibbs Free Energy 0.073182 Eh
Sum of electronic and zero-point Energies -1395.479693 Eh
Sum of electronic and thermal Energies -1395.468472 Eh
Sum of electronic and thermal Enthalpies -1395.467527 Eh
Sum of electronic and thermal Free Energies -1395.517966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4304 4.3458 0.5434 4.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9463 -72.5616 -88.4422 7.5386 -2.7875 -10.8866

JOB |

Energies

Energy Value Units
SCF Done: -1395.59114796 Eh

Energy Value Units
HF -1395.591148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4304 4.3458 0.5434 4.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9463 -72.5616 -88.4422 7.5386 -2.7875 -10.8866

JOB |

Energies

Energy Value Units
SCF Done: -1395.59114796 Eh

Energy Value Units
HF -1395.591148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4304 4.3458 0.5434 4.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9463 -72.5616 -88.4422 7.5386 -2.7875 -10.8866

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1395.63410017 Eh

Energy Value Units
HF -1395.6341002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4715 4.4153 0.6347 4.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9240 -72.5600 -87.8321 7.4113 -2.9236 -10.6723

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