GENERAL INFO

Title: cyclopyrimorate_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375447
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H20ClN3O4
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: -1661.74925946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4876 -2.4503 -1.3115 4.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0727 -156.9347 -159.1370 -6.3932 -3.3604 2.5408

JOB |

Energies

Energy Value Units
SCF Done: -1661.74925946 Eh
Zero-point correction 0.369875 Eh
Thermal correction to Energy 0.394013 Eh
Thermal correction to Enthalpy 0.394957 Eh
Thermal correction to Gibbs Free Energy 0.314004 Eh
Sum of electronic and zero-point Energies -1661.379384 Eh
Sum of electronic and thermal Energies -1661.355246 Eh
Sum of electronic and thermal Enthalpies -1661.354302 Eh
Sum of electronic and thermal Free Energies -1661.435256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4876 -2.4503 -1.3115 4.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0727 -156.9347 -159.1370 -6.3932 -3.3604 2.5408

JOB |

Energies

Energy Value Units
SCF Done: -1661.74925946 Eh

Energy Value Units
HF -1661.7492595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4876 -2.4503 -1.3115 4.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0727 -156.9347 -159.1370 -6.3933 -3.3604 2.5408

JOB |

Energies

Energy Value Units
SCF Done: -1661.74925946 Eh

Energy Value Units
HF -1661.7492595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4876 -2.4503 -1.3115 4.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0727 -156.9347 -159.1370 -6.3933 -3.3604 2.5408

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1661.84058196 Eh

Energy Value Units
HF -1661.840582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5039 -2.4508 -1.3357 4.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7764 -156.6221 -159.0861 -5.7473 -3.0846 2.6417

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