GENERAL INFO

Title: myclobutanil_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432096
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17ClN4
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: -1261.31270788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4195 2.5027 -7.0561 8.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8185 -146.6942 -124.2937 0.2446 -11.2134 9.1306

JOB |

Energies

Energy Value Units
SCF Done: -1261.31270788 Eh
Zero-point correction 0.298940 Eh
Thermal correction to Energy 0.317977 Eh
Thermal correction to Enthalpy 0.318921 Eh
Thermal correction to Gibbs Free Energy 0.248922 Eh
Sum of electronic and zero-point Energies -1261.013768 Eh
Sum of electronic and thermal Energies -1260.994731 Eh
Sum of electronic and thermal Enthalpies -1260.993787 Eh
Sum of electronic and thermal Free Energies -1261.063786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4195 2.5027 -7.0561 8.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8185 -146.6942 -124.2937 0.2446 -11.2134 9.1306

JOB |

Energies

Energy Value Units
SCF Done: -1261.31270788 Eh

Energy Value Units
HF -1261.3127079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4195 2.5027 -7.0561 8.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8185 -146.6942 -124.2937 0.2446 -11.2134 9.1306

JOB |

Energies

Energy Value Units
SCF Done: -1261.31270788 Eh

Energy Value Units
HF -1261.3127079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4195 2.5027 -7.0561 8.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8185 -146.6942 -124.2937 0.2446 -11.2134 9.1306

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.37066202 Eh

Energy Value Units
HF -1261.370662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3629 2.4941 -7.0492 8.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3831 -146.3026 -124.2050 0.3487 -11.0896 9.2198

Report data Creative Commons License
This HTML file Creative Commons License