GENERAL INFO

Title: chloranocryl_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403205
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: -1437.08043364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8382 -7.3675 -0.1802 8.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5976 -91.8595 -98.4481 9.2545 1.0778 0.2699

JOB |

Energies

Energy Value Units
SCF Done: -1437.08043364 Eh
Zero-point correction 0.168643 Eh
Thermal correction to Energy 0.182191 Eh
Thermal correction to Enthalpy 0.183135 Eh
Thermal correction to Gibbs Free Energy 0.126264 Eh
Sum of electronic and zero-point Energies -1436.911790 Eh
Sum of electronic and thermal Energies -1436.898243 Eh
Sum of electronic and thermal Enthalpies -1436.897299 Eh
Sum of electronic and thermal Free Energies -1436.954169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8382 -7.3675 -0.1802 8.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5976 -91.8595 -98.4481 9.2545 1.0778 0.2699

JOB |

Energies

Energy Value Units
SCF Done: -1437.08043364 Eh

Energy Value Units
HF -1437.0804336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8382 -7.3675 -0.1802 8.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5976 -91.8595 -98.4481 9.2545 1.0778 0.2699

JOB |

Energies

Energy Value Units
SCF Done: -1437.08043364 Eh

Energy Value Units
HF -1437.0804336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8382 -7.3675 -0.1802 8.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5976 -91.8595 -98.4481 9.2545 1.0778 0.2699

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1437.12653886 Eh

Energy Value Units
HF -1437.1265389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8520 -7.2964 -0.1737 8.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6564 -91.8202 -97.9448 9.1891 1.0722 0.2749

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