GENERAL INFO

Title: chloranocryl_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403208
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl2NO
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: -1437.08618108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1050 -6.9615 -0.0047 8.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4620 -91.9877 -99.8243 9.2207 0.0327 -0.0066

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Energies

Energy Value Units
SCF Done: -1437.08618108 Eh
Zero-point correction 0.168577 Eh
Thermal correction to Energy 0.181273 Eh
Thermal correction to Enthalpy 0.182217 Eh
Thermal correction to Gibbs Free Energy 0.127981 Eh
Sum of electronic and zero-point Energies -1436.917604 Eh
Sum of electronic and thermal Energies -1436.904908 Eh
Sum of electronic and thermal Enthalpies -1436.903964 Eh
Sum of electronic and thermal Free Energies -1436.958200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1050 -6.9615 -0.0047 8.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4620 -91.9877 -99.8243 9.2207 0.0327 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1437.08618108 Eh

Energy Value Units
HF -1437.0861811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1050 -6.9615 -0.0047 8.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4620 -91.9877 -99.8243 9.2207 0.0327 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1437.08618108 Eh

Energy Value Units
HF -1437.0861811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1050 -6.9615 -0.0047 8.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4620 -91.9877 -99.8243 9.2207 0.0327 -0.0066

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1437.13236288 Eh

Energy Value Units
HF -1437.1323629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0786 -6.8929 -0.0048 8.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6100 -91.9469 -99.2821 9.2294 0.0334 -0.0064

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