GENERAL INFO

Title: cyclopyrimorate_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375449
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: -1661.74737426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6119 -1.6397 2.2679 4.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3129 -158.7292 -159.6131 4.8218 -9.9699 -1.5719

JOB |

Energies

Energy Value Units
SCF Done: -1661.74737426 Eh
Zero-point correction 0.369808 Eh
Thermal correction to Energy 0.394017 Eh
Thermal correction to Enthalpy 0.394961 Eh
Thermal correction to Gibbs Free Energy 0.313236 Eh
Sum of electronic and zero-point Energies -1661.377567 Eh
Sum of electronic and thermal Energies -1661.353357 Eh
Sum of electronic and thermal Enthalpies -1661.352413 Eh
Sum of electronic and thermal Free Energies -1661.434138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6119 -1.6397 2.2679 4.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3129 -158.7292 -159.6131 4.8218 -9.9698 -1.5719

JOB |

Energies

Energy Value Units
SCF Done: -1661.74737426 Eh

Energy Value Units
HF -1661.7473743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6119 -1.6397 2.2679 4.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3129 -158.7292 -159.6131 4.8218 -9.9699 -1.5719

JOB |

Energies

Energy Value Units
SCF Done: -1661.74737426 Eh

Energy Value Units
HF -1661.7473743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6119 -1.6397 2.2679 4.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3129 -158.7292 -159.6131 4.8218 -9.9699 -1.5719

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1661.83888508 Eh

Energy Value Units
HF -1661.8388851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6326 -1.6254 2.2931 4.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1239 -158.4583 -159.4135 4.2580 -9.3763 -1.7440

Report data Creative Commons License
This HTML file Creative Commons License