GENERAL INFO

Title: Isocycloseram_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348496
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: -2673.33388647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7464 1.3496 2.4427 5.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2570 -239.6576 -221.0371 4.6585 -1.4560 2.9874

JOB |

Energies

Energy Value Units
SCF Done: -2673.33388647 Eh
Zero-point correction 0.395288 Eh
Thermal correction to Energy 0.428796 Eh
Thermal correction to Enthalpy 0.429740 Eh
Thermal correction to Gibbs Free Energy 0.323103 Eh
Sum of electronic and zero-point Energies -2672.938598 Eh
Sum of electronic and thermal Energies -2672.905090 Eh
Sum of electronic and thermal Enthalpies -2672.904146 Eh
Sum of electronic and thermal Free Energies -2673.010784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7464 1.3496 2.4427 5.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2570 -239.6576 -221.0371 4.6585 -1.4560 2.9874

JOB |

Energies

Energy Value Units
SCF Done: -2673.33388647 Eh

Energy Value Units
HF -2673.3338865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7464 1.3496 2.4427 5.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2570 -239.6576 -221.0371 4.6585 -1.4560 2.9874

JOB |

Energies

Energy Value Units
SCF Done: -2673.33388647 Eh

Energy Value Units
HF -2673.3338865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7464 1.3496 2.4427 5.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2570 -239.6576 -221.0371 4.6585 -1.4560 2.9874

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2673.46388399 Eh

Energy Value Units
HF -2673.463884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5891 1.2899 2.4114 5.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6947 -238.1472 -220.2753 4.1564 -1.7537 2.4804

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