GENERAL INFO

Title: cyflufenamid_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402596
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H17F5N2O2
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: -1531.95438796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6704 0.9940 0.8163 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7853 -168.3073 -165.8660 -8.1408 -18.1562 3.6826

JOB |

Energies

Energy Value Units
SCF Done: -1531.95438796 Eh
Zero-point correction 0.339652 Eh
Thermal correction to Energy 0.365782 Eh
Thermal correction to Enthalpy 0.366726 Eh
Thermal correction to Gibbs Free Energy 0.279989 Eh
Sum of electronic and zero-point Energies -1531.614736 Eh
Sum of electronic and thermal Energies -1531.588606 Eh
Sum of electronic and thermal Enthalpies -1531.587662 Eh
Sum of electronic and thermal Free Energies -1531.674399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6704 0.9941 0.8163 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7852 -168.3073 -165.8660 -8.1408 -18.1562 3.6826

JOB |

Energies

Energy Value Units
SCF Done: -1531.95438796 Eh

Energy Value Units
HF -1531.954388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6704 0.9940 0.8163 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7853 -168.3073 -165.8660 -8.1408 -18.1562 3.6826

JOB |

Energies

Energy Value Units
SCF Done: -1531.95438796 Eh

Energy Value Units
HF -1531.954388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6704 0.9940 0.8163 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7853 -168.3073 -165.8660 -8.1408 -18.1562 3.6826

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1532.05514036 Eh

Energy Value Units
HF -1532.0551404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6867 0.8724 0.6659 3.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2971 -167.6350 -165.0882 -7.9409 -17.4367 3.8258

Report data Creative Commons License
This HTML file Creative Commons License