GENERAL INFO

Title: dinoseb_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370226
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H12N2O5
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: -874.023827900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7409 -3.5917 -0.9165 6.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5771 -128.3589 -98.0458 0.2749 -1.2213 -0.5498

JOB |

Energies

Energy Value Units
SCF Done: -874.023827900 Eh
Zero-point correction 0.220951 Eh
Thermal correction to Energy 0.236900 Eh
Thermal correction to Enthalpy 0.237844 Eh
Thermal correction to Gibbs Free Energy 0.176328 Eh
Sum of electronic and zero-point Energies -873.802877 Eh
Sum of electronic and thermal Energies -873.786928 Eh
Sum of electronic and thermal Enthalpies -873.785984 Eh
Sum of electronic and thermal Free Energies -873.847500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7409 -3.5917 -0.9165 6.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5771 -128.3589 -98.0458 0.2749 -1.2213 -0.5498

JOB |

Energies

Energy Value Units
SCF Done: -874.023827900 Eh

Energy Value Units
HF -874.0238279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7409 -3.5918 -0.9165 6.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5771 -128.3589 -98.0458 0.2749 -1.2213 -0.5498

JOB |

Energies

Energy Value Units
SCF Done: -874.023827900 Eh

Energy Value Units
HF -874.0238279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7409 -3.5917 -0.9165 6.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5771 -128.3589 -98.0458 0.2749 -1.2213 -0.5498

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -874.082564968 Eh

Energy Value Units
HF -874.082565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6660 -3.6643 -0.9216 6.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5144 -126.9635 -97.7124 0.1794 -1.0998 -0.4921

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