GENERAL INFO

Title: cyprodinil_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271031
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15N3
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: -706.995897016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2431 0.1722 0.0014 3.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5068 -87.8105 -106.3859 -5.9786 0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -706.995897016 Eh
Zero-point correction 0.263102 Eh
Thermal correction to Energy 0.278043 Eh
Thermal correction to Enthalpy 0.278987 Eh
Thermal correction to Gibbs Free Energy 0.219163 Eh
Sum of electronic and zero-point Energies -706.732795 Eh
Sum of electronic and thermal Energies -706.717854 Eh
Sum of electronic and thermal Enthalpies -706.716910 Eh
Sum of electronic and thermal Free Energies -706.776734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2431 0.1722 0.0014 3.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5068 -87.8105 -106.3859 -5.9786 0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -706.995897016 Eh

Energy Value Units
HF -706.995897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2431 0.1722 0.0014 3.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5068 -87.8105 -106.3859 -5.9786 0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -706.995897016 Eh

Energy Value Units
HF -706.995897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2431 0.1722 0.0014 3.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5068 -87.8105 -106.3859 -5.9786 0.0004 -0.0004

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -707.045289271 Eh

Energy Value Units
HF -707.0452893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2450 0.1226 0.0014 3.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9626 -87.8277 -105.9997 -5.8115 0.0004 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License