GENERAL INFO

Title: pyribencarb_CONF78_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423798
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H20ClN3O3
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: -1548.43195245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9058 1.7603 -0.1631 1.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3083 -147.9016 -154.3609 11.7215 -7.0103 6.6635

JOB |

Energies

Energy Value Units
SCF Done: -1548.43195245 Eh
Zero-point correction 0.357043 Eh
Thermal correction to Energy 0.381936 Eh
Thermal correction to Enthalpy 0.382880 Eh
Thermal correction to Gibbs Free Energy 0.298816 Eh
Sum of electronic and zero-point Energies -1548.074909 Eh
Sum of electronic and thermal Energies -1548.050017 Eh
Sum of electronic and thermal Enthalpies -1548.049072 Eh
Sum of electronic and thermal Free Energies -1548.133137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9058 1.7603 -0.1631 1.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3083 -147.9016 -154.3609 11.7215 -7.0103 6.6635

JOB |

Energies

Energy Value Units
SCF Done: -1548.43195245 Eh

Energy Value Units
HF -1548.4319524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9058 1.7603 -0.1631 1.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3083 -147.9016 -154.3609 11.7215 -7.0103 6.6635

JOB |

Energies

Energy Value Units
SCF Done: -1548.43195245 Eh

Energy Value Units
HF -1548.4319524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9058 1.7603 -0.1631 1.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3083 -147.9016 -154.3609 11.7215 -7.0103 6.6635

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1548.51281154 Eh

Energy Value Units
HF -1548.5128115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9007 1.7642 -0.2502 1.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4152 -147.4732 -153.7734 11.2500 -6.8899 6.7517

Report data Creative Commons License
This HTML file Creative Commons License