GENERAL INFO

Title: Isocycloseram_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348494
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: -2673.33388168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8944 2.0756 -0.4570 5.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1575 -239.2147 -219.6793 13.6153 6.9316 -2.4281

JOB |

Energies

Energy Value Units
SCF Done: -2673.33388168 Eh
Zero-point correction 0.395341 Eh
Thermal correction to Energy 0.428826 Eh
Thermal correction to Enthalpy 0.429770 Eh
Thermal correction to Gibbs Free Energy 0.323418 Eh
Sum of electronic and zero-point Energies -2672.938541 Eh
Sum of electronic and thermal Energies -2672.905055 Eh
Sum of electronic and thermal Enthalpies -2672.904111 Eh
Sum of electronic and thermal Free Energies -2673.010464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8944 2.0756 -0.4570 5.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1575 -239.2147 -219.6793 13.6153 6.9316 -2.4281

JOB |

Energies

Energy Value Units
SCF Done: -2673.33388168 Eh

Energy Value Units
HF -2673.3338817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8944 2.0756 -0.4570 5.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1575 -239.2147 -219.6793 13.6153 6.9316 -2.4281

JOB |

Energies

Energy Value Units
SCF Done: -2673.33388168 Eh

Energy Value Units
HF -2673.3338817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8944 2.0756 -0.4570 5.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1575 -239.2147 -219.6793 13.6153 6.9316 -2.4281

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2673.46388184 Eh

Energy Value Units
HF -2673.4638818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7256 2.0002 -0.4208 5.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4388 -237.7007 -218.9308 13.2771 7.0060 -1.9122

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