GENERAL INFO

Title: propisochlor_CONF95_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256670
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H22ClNO2
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: -1250.56574931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0210 -4.6363 0.3944 5.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7778 -146.9966 -114.7406 0.9613 -3.8523 4.6172

JOB |

Energies

Energy Value Units
SCF Done: -1250.56574931 Eh
Zero-point correction 0.347267 Eh
Thermal correction to Energy 0.367748 Eh
Thermal correction to Enthalpy 0.368692 Eh
Thermal correction to Gibbs Free Energy 0.298052 Eh
Sum of electronic and zero-point Energies -1250.218482 Eh
Sum of electronic and thermal Energies -1250.198001 Eh
Sum of electronic and thermal Enthalpies -1250.197057 Eh
Sum of electronic and thermal Free Energies -1250.267698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0210 -4.6363 0.3944 5.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7778 -146.9966 -114.7406 0.9613 -3.8523 4.6172

JOB |

Energies

Energy Value Units
SCF Done: -1250.56574931 Eh

Energy Value Units
HF -1250.5657493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0210 -4.6363 0.3944 5.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7779 -146.9966 -114.7406 0.9613 -3.8523 4.6172

JOB |

Energies

Energy Value Units
SCF Done: -1250.56574931 Eh

Energy Value Units
HF -1250.5657493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0210 -4.6363 0.3944 5.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7779 -146.9966 -114.7406 0.9613 -3.8523 4.6172

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.62142354 Eh

Energy Value Units
HF -1250.6214235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9607 -4.6479 0.3949 5.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9904 -146.4262 -114.7290 0.7145 -3.7740 4.4781

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