GENERAL INFO

Title: chloramben_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378152
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1395.59348324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5139 4.1723 0.5439 4.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1258 -72.5624 -88.2783 7.2373 -2.6293 -10.1729

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Energies

Energy Value Units
SCF Done: -1395.59348324 Eh
Zero-point correction 0.111702 Eh
Thermal correction to Energy 0.122903 Eh
Thermal correction to Enthalpy 0.123847 Eh
Thermal correction to Gibbs Free Energy 0.073651 Eh
Sum of electronic and zero-point Energies -1395.481781 Eh
Sum of electronic and thermal Energies -1395.470581 Eh
Sum of electronic and thermal Enthalpies -1395.469636 Eh
Sum of electronic and thermal Free Energies -1395.519832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5139 4.1723 0.5439 4.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1258 -72.5624 -88.2783 7.2373 -2.6293 -10.1729

JOB |

Energies

Energy Value Units
SCF Done: -1395.59348324 Eh

Energy Value Units
HF -1395.5934832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5139 4.1723 0.5439 4.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1258 -72.5624 -88.2783 7.2373 -2.6293 -10.1729

JOB |

Energies

Energy Value Units
SCF Done: -1395.59348324 Eh

Energy Value Units
HF -1395.5934832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5139 4.1723 0.5439 4.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1258 -72.5624 -88.2783 7.2373 -2.6293 -10.1729

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1395.63673019 Eh

Energy Value Units
HF -1395.6367302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5504 4.2287 0.6277 4.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1067 -72.5880 -87.6624 7.0911 -2.7676 -9.9458

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