GENERAL INFO

Title: cyclopyrimorate_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375445
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: -1661.74828319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5662 -1.6536 2.2527 4.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1589 -158.4139 -158.0096 -3.7219 7.1282 -3.6244

JOB |

Energies

Energy Value Units
SCF Done: -1661.74828319 Eh
Zero-point correction 0.369887 Eh
Thermal correction to Energy 0.394010 Eh
Thermal correction to Enthalpy 0.394954 Eh
Thermal correction to Gibbs Free Energy 0.313804 Eh
Sum of electronic and zero-point Energies -1661.378397 Eh
Sum of electronic and thermal Energies -1661.354273 Eh
Sum of electronic and thermal Enthalpies -1661.353329 Eh
Sum of electronic and thermal Free Energies -1661.434479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5662 -1.6536 2.2527 4.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1589 -158.4139 -158.0096 -3.7219 7.1282 -3.6244

JOB |

Energies

Energy Value Units
SCF Done: -1661.74828319 Eh

Energy Value Units
HF -1661.7482832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5662 -1.6536 2.2527 4.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1589 -158.4139 -158.0096 -3.7219 7.1282 -3.6244

JOB |

Energies

Energy Value Units
SCF Done: -1661.74828319 Eh

Energy Value Units
HF -1661.7482832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5662 -1.6536 2.2527 4.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1589 -158.4139 -158.0096 -3.7219 7.1282 -3.6244

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1661.83958040 Eh

Energy Value Units
HF -1661.8395804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5807 -1.6432 2.2771 4.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8584 -158.1535 -157.9338 -3.2090 6.6715 -3.6775

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