GENERAL INFO

Title: chloranocryl_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403203
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: -1437.08065338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1943 -7.6409 0.1273 9.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4583 -91.8871 -99.8173 10.1518 -0.3657 0.0968

JOB |

Energies

Energy Value Units
SCF Done: -1437.08065338 Eh
Zero-point correction 0.169144 Eh
Thermal correction to Energy 0.182474 Eh
Thermal correction to Enthalpy 0.183418 Eh
Thermal correction to Gibbs Free Energy 0.127362 Eh
Sum of electronic and zero-point Energies -1436.911510 Eh
Sum of electronic and thermal Energies -1436.898179 Eh
Sum of electronic and thermal Enthalpies -1436.897235 Eh
Sum of electronic and thermal Free Energies -1436.953292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1943 -7.6409 0.1273 9.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4583 -91.8871 -99.8173 10.1518 -0.3657 0.0968

JOB |

Energies

Energy Value Units
SCF Done: -1437.08065338 Eh

Energy Value Units
HF -1437.0806534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1943 -7.6409 0.1273 9.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4583 -91.8871 -99.8173 10.1518 -0.3657 0.0968

JOB |

Energies

Energy Value Units
SCF Done: -1437.08065338 Eh

Energy Value Units
HF -1437.0806534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1943 -7.6409 0.1273 9.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4583 -91.8871 -99.8173 10.1518 -0.3657 0.0968

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1437.12670249 Eh

Energy Value Units
HF -1437.1267025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1776 -7.5916 0.1270 9.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5874 -91.8393 -99.2801 10.1598 -0.3751 0.0917

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