GENERAL INFO

Title: Isocycloseram_CONF42_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348487
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H19Cl2F4N3O4
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: -2673.36340487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2428 8.2427 -6.5886 11.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.4765 -231.5316 -224.8746 30.4244 -11.5152 -10.2611

JOB |

Energies

Energy Value Units
SCF Done: -2673.36340487 Eh
Zero-point correction 0.395329 Eh
Thermal correction to Energy 0.428720 Eh
Thermal correction to Enthalpy 0.429664 Eh
Thermal correction to Gibbs Free Energy 0.324988 Eh
Sum of electronic and zero-point Energies -2672.968076 Eh
Sum of electronic and thermal Energies -2672.934685 Eh
Sum of electronic and thermal Enthalpies -2672.933741 Eh
Sum of electronic and thermal Free Energies -2673.038417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2428 8.2427 -6.5886 11.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.4765 -231.5316 -224.8746 30.4244 -11.5152 -10.2611

JOB |

Energies

Energy Value Units
SCF Done: -2673.36340487 Eh

Energy Value Units
HF -2673.3634049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2428 8.2427 -6.5885 11.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.4765 -231.5316 -224.8746 30.4244 -11.5152 -10.2611

JOB |

Energies

Energy Value Units
SCF Done: -2673.36340487 Eh

Energy Value Units
HF -2673.3634049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2428 8.2427 -6.5886 11.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.4765 -231.5316 -224.8746 30.4244 -11.5152 -10.2611

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2673.49025763 Eh

Energy Value Units
HF -2673.4902576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1083 8.0976 -6.5672 11.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.4982 -230.1782 -224.1689 30.2613 -12.3236 -9.8910

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