GENERAL INFO

Title: cyclopyrimorate_CONF86_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293390
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

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: -1661.77448874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4989 -4.7508 -3.2275 7.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0078 -158.2724 -157.3510 -15.2823 -10.2187 2.6225

JOB |

Energies

Energy Value Units
SCF Done: -1661.77448874 Eh
Zero-point correction 0.369768 Eh
Thermal correction to Energy 0.393859 Eh
Thermal correction to Enthalpy 0.394803 Eh
Thermal correction to Gibbs Free Energy 0.313717 Eh
Sum of electronic and zero-point Energies -1661.404721 Eh
Sum of electronic and thermal Energies -1661.380630 Eh
Sum of electronic and thermal Enthalpies -1661.379686 Eh
Sum of electronic and thermal Free Energies -1661.460772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4989 -4.7508 -3.2275 7.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0078 -158.2724 -157.3510 -15.2824 -10.2187 2.6225

JOB |

Energies

Energy Value Units
SCF Done: -1661.77448874 Eh

Energy Value Units
HF -1661.7744887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4989 -4.7508 -3.2275 7.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0078 -158.2724 -157.3510 -15.2823 -10.2187 2.6225

JOB |

Energies

Energy Value Units
SCF Done: -1661.77448874 Eh

Energy Value Units
HF -1661.7744887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4989 -4.7508 -3.2275 7.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0078 -158.2724 -157.3510 -15.2823 -10.2187 2.6225

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1661.86356559 Eh

Energy Value Units
HF -1661.8635656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5669 -4.7753 -3.2706 7.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2831 -157.6935 -157.2557 -14.6735 -9.9170 2.9146

Report data Creative Commons License
This HTML file Creative Commons License