GENERAL INFO

Title: cyclopyrimorate_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293401
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: -1661.74925948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4877 -2.4502 -1.3114 4.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0716 -156.9367 -159.1369 -6.3956 -3.3593 2.5413

JOB |

Energies

Energy Value Units
SCF Done: -1661.74925948 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 -1661.379385 Eh
Sum of electronic and thermal Energies -1661.355247 Eh
Sum of electronic and thermal Enthalpies -1661.354303 Eh
Sum of electronic and thermal Free Energies -1661.435255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4877 -2.4502 -1.3114 4.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0716 -156.9367 -159.1369 -6.3956 -3.3593 2.5413

JOB |

Energies

Energy Value Units
SCF Done: -1661.74925948 Eh

Energy Value Units
HF -1661.7492595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4877 -2.4502 -1.3114 4.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0716 -156.9367 -159.1369 -6.3956 -3.3593 2.5413

JOB |

Energies

Energy Value Units
SCF Done: -1661.74925948 Eh

Energy Value Units
HF -1661.7492595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4877 -2.4502 -1.3114 4.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0716 -156.9367 -159.1369 -6.3956 -3.3593 2.5413

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1661.84058203 Eh

Energy Value Units
HF -1661.840582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5039 -2.4507 -1.3357 4.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7754 -156.6240 -159.0860 -5.7495 -3.0835 2.6421

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