GENERAL INFO

Title: chloranocryl_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403204
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: -1437.08065339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1940 -7.6409 0.1267 9.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4587 -91.8877 -99.8174 10.1530 -0.3657 0.0986

JOB |

Energies

Energy Value Units
SCF Done: -1437.08065339 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 0.127364 Eh
Sum of electronic and zero-point Energies -1436.911510 Eh
Sum of electronic and thermal Energies -1436.898180 Eh
Sum of electronic and thermal Enthalpies -1436.897235 Eh
Sum of electronic and thermal Free Energies -1436.953289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1940 -7.6409 0.1267 9.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4587 -91.8877 -99.8174 10.1531 -0.3657 0.0986

JOB |

Energies

Energy Value Units
SCF Done: -1437.08065339 Eh

Energy Value Units
HF -1437.0806534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1940 -7.6409 0.1267 9.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4587 -91.8877 -99.8174 10.1530 -0.3657 0.0986

JOB |

Energies

Energy Value Units
SCF Done: -1437.08065339 Eh

Energy Value Units
HF -1437.0806534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1940 -7.6409 0.1267 9.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4587 -91.8877 -99.8174 10.1530 -0.3657 0.0986

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1437.12670245 Eh

Energy Value Units
HF -1437.1267024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1772 -7.5916 0.1264 9.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5880 -91.8399 -99.2801 10.1610 -0.3752 0.0934

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