GENERAL INFO

Title: pefurazoate_CONF838_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432037
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H23N3O4
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: -1165.28676324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6365 -1.9115 7.4182 9.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2330 -172.6022 -155.8621 -12.8184 3.6748 -9.3642

JOB |

Energies

Energy Value Units
SCF Done: -1165.28676324 Eh
Zero-point correction 0.394316 Eh
Thermal correction to Energy 0.418743 Eh
Thermal correction to Enthalpy 0.419688 Eh
Thermal correction to Gibbs Free Energy 0.337998 Eh
Sum of electronic and zero-point Energies -1164.892447 Eh
Sum of electronic and thermal Energies -1164.868020 Eh
Sum of electronic and thermal Enthalpies -1164.867076 Eh
Sum of electronic and thermal Free Energies -1164.948765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6365 -1.9115 7.4182 9.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2330 -172.6022 -155.8621 -12.8184 3.6748 -9.3642

JOB |

Energies

Energy Value Units
SCF Done: -1165.28676324 Eh

Energy Value Units
HF -1165.2867632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6365 -1.9115 7.4182 9.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2330 -172.6022 -155.8621 -12.8184 3.6748 -9.3642

JOB |

Energies

Energy Value Units
SCF Done: -1165.28676324 Eh

Energy Value Units
HF -1165.2867632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6365 -1.9115 7.4182 9.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2330 -172.6022 -155.8621 -12.8184 3.6748 -9.3642

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1165.36583060 Eh

Energy Value Units
HF -1165.3658306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5389 -1.7813 7.3551 9.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5172 -172.3044 -155.4898 -12.6060 3.7131 -9.3860

Report data Creative Commons License
This HTML file Creative Commons License