GENERAL INFO

Title: Acynonapyr_CONF533_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348716
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H26F6N2O3
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: -1865.01783600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9405 -5.3869 3.8944 6.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3319 -174.8975 -205.2885 -23.1867 2.7480 -3.0944

JOB |

Energies

Energy Value Units
SCF Done: -1865.01783600 Eh
Zero-point correction 0.477451 Eh
Thermal correction to Energy 0.508877 Eh
Thermal correction to Enthalpy 0.509821 Eh
Thermal correction to Gibbs Free Energy 0.408577 Eh
Sum of electronic and zero-point Energies -1864.540385 Eh
Sum of electronic and thermal Energies -1864.508959 Eh
Sum of electronic and thermal Enthalpies -1864.508015 Eh
Sum of electronic and thermal Free Energies -1864.609259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9405 -5.3869 3.8944 6.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3319 -174.8975 -205.2885 -23.1867 2.7480 -3.0944

JOB |

Energies

Energy Value Units
SCF Done: -1865.01783600 Eh

Energy Value Units
HF -1865.017836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9405 -5.3869 3.8944 6.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3319 -174.8975 -205.2885 -23.1867 2.7480 -3.0944

JOB |

Energies

Energy Value Units
SCF Done: -1865.01783600 Eh

Energy Value Units
HF -1865.017836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9405 -5.3869 3.8944 6.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3319 -174.8975 -205.2885 -23.1867 2.7480 -3.0944

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1865.13822917 Eh

Energy Value Units
HF -1865.1382292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0068 -5.1870 3.8508 6.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.7999 -174.6861 -204.4082 -22.9841 2.5914 -2.9906

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