GENERAL INFO

Title: chloranocryl_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403206
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: -1437.08020822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8975 4.7905 -0.7001 6.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6945 -94.0239 -99.8048 18.1880 -1.3930 0.7080

JOB |

Energies

Energy Value Units
SCF Done: -1437.08020822 Eh
Zero-point correction 0.168733 Eh
Thermal correction to Energy 0.182278 Eh
Thermal correction to Enthalpy 0.183222 Eh
Thermal correction to Gibbs Free Energy 0.125427 Eh
Sum of electronic and zero-point Energies -1436.911475 Eh
Sum of electronic and thermal Energies -1436.897930 Eh
Sum of electronic and thermal Enthalpies -1436.896986 Eh
Sum of electronic and thermal Free Energies -1436.954782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8975 4.7905 -0.7001 6.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6944 -94.0239 -99.8048 18.1880 -1.3930 0.7080

JOB |

Energies

Energy Value Units
SCF Done: -1437.08020822 Eh

Energy Value Units
HF -1437.0802082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8975 4.7905 -0.7001 6.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6944 -94.0239 -99.8048 18.1880 -1.3930 0.7080

JOB |

Energies

Energy Value Units
SCF Done: -1437.08020822 Eh

Energy Value Units
HF -1437.0802082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8975 4.7905 -0.7001 6.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6944 -94.0239 -99.8048 18.1880 -1.3930 0.7080

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1437.12630406 Eh

Energy Value Units
HF -1437.1263041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8884 4.7584 -0.6965 6.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8053 -93.9486 -99.2647 18.0595 -1.4026 0.6878

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