GENERAL INFO

Title: picarbutrazox_Z_CONF64_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402485
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23N7O3
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: -1385.30329964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2983 4.1429 5.2875 8.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2061 -175.5499 -179.4475 39.3006 26.6215 -23.5063

JOB |

Energies

Energy Value Units
SCF Done: -1385.30329964 Eh
Zero-point correction 0.420865 Eh
Thermal correction to Energy 0.448266 Eh
Thermal correction to Enthalpy 0.449210 Eh
Thermal correction to Gibbs Free Energy 0.358832 Eh
Sum of electronic and zero-point Energies -1384.882435 Eh
Sum of electronic and thermal Energies -1384.855034 Eh
Sum of electronic and thermal Enthalpies -1384.854089 Eh
Sum of electronic and thermal Free Energies -1384.944467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2983 4.1429 5.2875 8.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2061 -175.5499 -179.4475 39.3006 26.6215 -23.5063

JOB |

Energies

Energy Value Units
SCF Done: -1385.30329964 Eh

Energy Value Units
HF -1385.3032996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2983 4.1429 5.2875 8.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2061 -175.5499 -179.4475 39.3006 26.6215 -23.5063

JOB |

Energies

Energy Value Units
SCF Done: -1385.30329964 Eh

Energy Value Units
HF -1385.3032996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2983 4.1429 5.2875 8.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2061 -175.5499 -179.4475 39.3006 26.6215 -23.5063

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1385.39791151 Eh

Energy Value Units
HF -1385.3979115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2221 3.9376 5.0821 8.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1011 -175.3471 -178.8966 38.9127 26.4472 -23.0095

Report data Creative Commons License
This HTML file Creative Commons License