GENERAL INFO

Title: chloranocryl_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403207
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1437.08001304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8103 4.4423 -0.7745 5.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5089 -94.2145 -98.2014 17.0301 -0.6169 -0.0568

JOB |

Energies

Energy Value Units
SCF Done: -1437.08001304 Eh
Zero-point correction 0.168431 Eh
Thermal correction to Energy 0.182060 Eh
Thermal correction to Enthalpy 0.183004 Eh
Thermal correction to Gibbs Free Energy 0.125889 Eh
Sum of electronic and zero-point Energies -1436.911583 Eh
Sum of electronic and thermal Energies -1436.897953 Eh
Sum of electronic and thermal Enthalpies -1436.897009 Eh
Sum of electronic and thermal Free Energies -1436.954124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8103 4.4423 -0.7745 5.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5089 -94.2145 -98.2014 17.0301 -0.6169 -0.0568

JOB |

Energies

Energy Value Units
SCF Done: -1437.08001304 Eh

Energy Value Units
HF -1437.080013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8103 4.4423 -0.7745 5.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5089 -94.2145 -98.2014 17.0301 -0.6169 -0.0568

JOB |

Energies

Energy Value Units
SCF Done: -1437.08001304 Eh

Energy Value Units
HF -1437.080013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8103 4.4423 -0.7745 5.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5089 -94.2145 -98.2014 17.0301 -0.6169 -0.0568

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1437.12615622 Eh

Energy Value Units
HF -1437.1261562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8346 4.3976 -0.7653 5.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4994 -94.1469 -97.7045 16.8360 -0.6255 -0.0663

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