GENERAL INFO

Title: Isocycloseram_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348498
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

JOB |

Energies

Energy Value Units
SCF Done: -2673.33386684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7564 1.6908 2.0561 5.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2235 -238.5933 -221.6546 4.2847 0.5201 5.5579

JOB |

Energies

Energy Value Units
SCF Done: -2673.33386684 Eh
Zero-point correction 0.395370 Eh
Thermal correction to Energy 0.428838 Eh
Thermal correction to Enthalpy 0.429782 Eh
Thermal correction to Gibbs Free Energy 0.323698 Eh
Sum of electronic and zero-point Energies -2672.938497 Eh
Sum of electronic and thermal Energies -2672.905029 Eh
Sum of electronic and thermal Enthalpies -2672.904085 Eh
Sum of electronic and thermal Free Energies -2673.010169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7564 1.6908 2.0561 5.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2235 -238.5933 -221.6546 4.2847 0.5201 5.5579

JOB |

Energies

Energy Value Units
SCF Done: -2673.33386684 Eh

Energy Value Units
HF -2673.3338668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7564 1.6908 2.0561 5.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2235 -238.5933 -221.6546 4.2847 0.5201 5.5579

JOB |

Energies

Energy Value Units
SCF Done: -2673.33386684 Eh

Energy Value Units
HF -2673.3338668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7564 1.6908 2.0561 5.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2235 -238.5933 -221.6546 4.2847 0.5201 5.5579

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2673.46383791 Eh

Energy Value Units
HF -2673.4638379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5970 1.6280 2.0318 5.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7157 -237.2367 -220.7276 3.7336 0.2387 4.9787

Report data Creative Commons License
This HTML file Creative Commons License