GENERAL INFO

Title: Isocycloseram_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348488
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: -2673.36343259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4973 -2.9185 -1.2854 7.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4881 -224.6803 -231.7431 -35.5923 13.4702 -6.5972

JOB |

Energies

Energy Value Units
SCF Done: -2673.36343259 Eh
Zero-point correction 0.395099 Eh
Thermal correction to Energy 0.427684 Eh
Thermal correction to Enthalpy 0.428628 Eh
Thermal correction to Gibbs Free Energy 0.326365 Eh
Sum of electronic and zero-point Energies -2672.968333 Eh
Sum of electronic and thermal Energies -2672.935749 Eh
Sum of electronic and thermal Enthalpies -2672.934805 Eh
Sum of electronic and thermal Free Energies -2673.037067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4973 -2.9185 -1.2854 7.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4881 -224.6803 -231.7431 -35.5923 13.4702 -6.5972

JOB |

Energies

Energy Value Units
SCF Done: -2673.36343259 Eh

Energy Value Units
HF -2673.3634326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4973 -2.9185 -1.2854 7.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4881 -224.6803 -231.7431 -35.5923 13.4702 -6.5972

JOB |

Energies

Energy Value Units
SCF Done: -2673.36343259 Eh

Energy Value Units
HF -2673.3634326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4973 -2.9185 -1.2854 7.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4881 -224.6803 -231.7431 -35.5923 13.4702 -6.5972

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2673.49031034 Eh

Energy Value Units
HF -2673.4903103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3445 -2.9818 -1.1836 7.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6612 -223.7220 -230.6592 -35.3551 14.0469 -6.0929

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