GENERAL INFO

Title: Isocycloseram_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348485
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: -2673.36302091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6638 4.4909 1.0061 8.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4191 -245.6387 -223.2103 19.2791 24.5457 -4.6563

JOB |

Energies

Energy Value Units
SCF Done: -2673.36302091 Eh
Zero-point correction 0.395218 Eh
Thermal correction to Energy 0.428674 Eh
Thermal correction to Enthalpy 0.429618 Eh
Thermal correction to Gibbs Free Energy 0.324959 Eh
Sum of electronic and zero-point Energies -2672.967803 Eh
Sum of electronic and thermal Energies -2672.934347 Eh
Sum of electronic and thermal Enthalpies -2672.933403 Eh
Sum of electronic and thermal Free Energies -2673.038062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6638 4.4909 1.0061 8.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4191 -245.6387 -223.2103 19.2791 24.5457 -4.6563

JOB |

Energies

Energy Value Units
SCF Done: -2673.36302091 Eh

Energy Value Units
HF -2673.3630209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6638 4.4909 1.0061 8.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4191 -245.6387 -223.2103 19.2791 24.5457 -4.6563

JOB |

Energies

Energy Value Units
SCF Done: -2673.36302091 Eh

Energy Value Units
HF -2673.3630209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6638 4.4909 1.0061 8.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4191 -245.6387 -223.2103 19.2791 24.5457 -4.6563

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2673.48996324 Eh

Energy Value Units
HF -2673.4899632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5173 4.3883 1.0836 7.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3013 -244.4386 -222.3049 19.0744 24.8189 -4.1194

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