GENERAL INFO

Title: propisochlor_CONF82_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369299
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: -1250.56727881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5531 -4.3803 0.1945 5.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2864 -145.9298 -115.9563 -1.6259 -5.2224 8.2854

JOB |

Energies

Energy Value Units
SCF Done: -1250.56727881 Eh
Zero-point correction 0.347595 Eh
Thermal correction to Energy 0.367971 Eh
Thermal correction to Enthalpy 0.368915 Eh
Thermal correction to Gibbs Free Energy 0.298691 Eh
Sum of electronic and zero-point Energies -1250.219684 Eh
Sum of electronic and thermal Energies -1250.199308 Eh
Sum of electronic and thermal Enthalpies -1250.198364 Eh
Sum of electronic and thermal Free Energies -1250.268588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5531 -4.3803 0.1945 5.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2864 -145.9298 -115.9563 -1.6259 -5.2224 8.2854

JOB |

Energies

Energy Value Units
SCF Done: -1250.56727881 Eh

Energy Value Units
HF -1250.5672788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5531 -4.3803 0.1945 5.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2864 -145.9298 -115.9563 -1.6259 -5.2224 8.2854

JOB |

Energies

Energy Value Units
SCF Done: -1250.56727881 Eh

Energy Value Units
HF -1250.5672788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5531 -4.3803 0.1945 5.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2864 -145.9298 -115.9563 -1.6259 -5.2224 8.2854

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.62292260 Eh

Energy Value Units
HF -1250.6229226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4784 -4.3979 0.2156 5.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4752 -145.3819 -115.8913 -1.8015 -5.0939 8.0393

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