GENERAL INFO

Title: propisochlor_CONF94_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369298
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: -1250.56639665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2185 -3.6703 -1.1560 5.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3085 -146.9711 -114.8146 4.9175 5.7107 -0.1647

JOB |

Energies

Energy Value Units
SCF Done: -1250.56639665 Eh
Zero-point correction 0.347306 Eh
Thermal correction to Energy 0.367914 Eh
Thermal correction to Enthalpy 0.368858 Eh
Thermal correction to Gibbs Free Energy 0.297637 Eh
Sum of electronic and zero-point Energies -1250.219091 Eh
Sum of electronic and thermal Energies -1250.198483 Eh
Sum of electronic and thermal Enthalpies -1250.197538 Eh
Sum of electronic and thermal Free Energies -1250.268759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2185 -3.6703 -1.1560 5.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3085 -146.9711 -114.8146 4.9175 5.7107 -0.1647

JOB |

Energies

Energy Value Units
SCF Done: -1250.56639665 Eh

Energy Value Units
HF -1250.5663966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2185 -3.6703 -1.1560 5.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3085 -146.9711 -114.8146 4.9175 5.7107 -0.1647

JOB |

Energies

Energy Value Units
SCF Done: -1250.56639665 Eh

Energy Value Units
HF -1250.5663966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2185 -3.6703 -1.1560 5.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3085 -146.9711 -114.8146 4.9175 5.7107 -0.1647

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.62200281 Eh

Energy Value Units
HF -1250.6220028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1534 -3.7019 -1.1290 5.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5169 -146.2503 -114.8574 5.0375 5.6734 -0.2032

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