GENERAL INFO

Title: fenhexamid_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432353
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17Cl2NO2
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: -1669.66458086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0986 2.9053 -5.3497 6.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1684 -125.7859 -133.4691 0.0394 -7.1544 0.3290

JOB |

Energies

Energy Value Units
SCF Done: -1669.66458086 Eh
Zero-point correction 0.289142 Eh
Thermal correction to Energy 0.307456 Eh
Thermal correction to Enthalpy 0.308401 Eh
Thermal correction to Gibbs Free Energy 0.241736 Eh
Sum of electronic and zero-point Energies -1669.375438 Eh
Sum of electronic and thermal Energies -1669.357124 Eh
Sum of electronic and thermal Enthalpies -1669.356180 Eh
Sum of electronic and thermal Free Energies -1669.422845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0986 2.9053 -5.3497 6.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1684 -125.7859 -133.4691 0.0394 -7.1544 0.3290

JOB |

Energies

Energy Value Units
SCF Done: -1669.66458086 Eh

Energy Value Units
HF -1669.6645809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0986 2.9053 -5.3497 6.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1684 -125.7859 -133.4691 0.0394 -7.1544 0.3290

JOB |

Energies

Energy Value Units
SCF Done: -1669.66458086 Eh

Energy Value Units
HF -1669.6645809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0986 2.9053 -5.3497 6.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1684 -125.7859 -133.4691 0.0394 -7.1544 0.3290

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1669.72384546 Eh

Energy Value Units
HF -1669.7238455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0836 2.9536 -5.3164 6.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1309 -125.3169 -132.9204 -0.3360 -7.0574 0.3513

Report data Creative Commons License
This HTML file Creative Commons License