GENERAL INFO

Title: Isocycloseram_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348489
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2673.37004743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4549 3.8842 0.6724 7.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7978 -244.1981 -222.3490 18.2608 21.4864 -4.0297

JOB |

Energies

Energy Value Units
SCF Done: -2673.37004743 Eh
Zero-point correction 0.394885 Eh
Thermal correction to Energy 0.428439 Eh
Thermal correction to Enthalpy 0.429384 Eh
Thermal correction to Gibbs Free Energy 0.323872 Eh
Sum of electronic and zero-point Energies -2672.975163 Eh
Sum of electronic and thermal Energies -2672.941608 Eh
Sum of electronic and thermal Enthalpies -2672.940664 Eh
Sum of electronic and thermal Free Energies -2673.046176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4549 3.8842 0.6724 7.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7978 -244.1981 -222.3490 18.2608 21.4864 -4.0297

JOB |

Energies

Energy Value Units
SCF Done: -2673.37004743 Eh

Energy Value Units
HF -2673.3700474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4549 3.8842 0.6724 7.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7978 -244.1981 -222.3490 18.2608 21.4864 -4.0297

JOB |

Energies

Energy Value Units
SCF Done: -2673.37004743 Eh

Energy Value Units
HF -2673.3700474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4549 3.8842 0.6724 7.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7978 -244.1981 -222.3490 18.2608 21.4864 -4.0297

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2673.49758521 Eh

Energy Value Units
HF -2673.4975852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3031 3.7783 0.7280 7.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6455 -242.9463 -221.4928 17.9889 21.6086 -3.5182

Report data Creative Commons License
This HTML file Creative Commons License