GENERAL INFO

Title: chloramben_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378151
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: -1395.59183775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9292 2.1432 -2.5100 3.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3975 -59.0948 -88.1058 6.3594 5.6056 -2.5081

JOB |

Energies

Energy Value Units
SCF Done: -1395.59183775 Eh
Zero-point correction 0.111612 Eh
Thermal correction to Energy 0.122768 Eh
Thermal correction to Enthalpy 0.123712 Eh
Thermal correction to Gibbs Free Energy 0.073549 Eh
Sum of electronic and zero-point Energies -1395.480226 Eh
Sum of electronic and thermal Energies -1395.469070 Eh
Sum of electronic and thermal Enthalpies -1395.468126 Eh
Sum of electronic and thermal Free Energies -1395.518289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9292 2.1432 -2.5100 3.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3975 -59.0948 -88.1058 6.3594 5.6056 -2.5081

JOB |

Energies

Energy Value Units
SCF Done: -1395.59183775 Eh

Energy Value Units
HF -1395.5918378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9292 2.1432 -2.5100 3.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3975 -59.0948 -88.1058 6.3594 5.6056 -2.5081

JOB |

Energies

Energy Value Units
SCF Done: -1395.59183775 Eh

Energy Value Units
HF -1395.5918378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9292 2.1432 -2.5100 3.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3975 -59.0948 -88.1058 6.3594 5.6056 -2.5081

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1395.63473725 Eh

Energy Value Units
HF -1395.6347373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9320 2.1551 -2.4890 3.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4026 -59.0380 -87.5328 6.2395 5.5176 -2.1998

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