GENERAL INFO

Title: dinoseb_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370225
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: -874.023854084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5925 -1.5430 0.7513 6.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3821 -126.7151 -97.9289 5.5363 -1.8041 1.1050

JOB |

Energies

Energy Value Units
SCF Done: -874.023854084 Eh
Zero-point correction 0.221230 Eh
Thermal correction to Energy 0.237082 Eh
Thermal correction to Enthalpy 0.238026 Eh
Thermal correction to Gibbs Free Energy 0.176877 Eh
Sum of electronic and zero-point Energies -873.802624 Eh
Sum of electronic and thermal Energies -873.786772 Eh
Sum of electronic and thermal Enthalpies -873.785828 Eh
Sum of electronic and thermal Free Energies -873.846977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5925 -1.5430 0.7513 6.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3821 -126.7151 -97.9289 5.5363 -1.8041 1.1050

JOB |

Energies

Energy Value Units
SCF Done: -874.023854084 Eh

Energy Value Units
HF -874.0238541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5926 -1.5430 0.7513 6.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3821 -126.7151 -97.9289 5.5363 -1.8041 1.1050

JOB |

Energies

Energy Value Units
SCF Done: -874.023854084 Eh

Energy Value Units
HF -874.0238541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5926 -1.5430 0.7513 6.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3821 -126.7151 -97.9289 5.5363 -1.8041 1.1050

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -874.082710442 Eh

Energy Value Units
HF -874.0827104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5394 -1.6279 0.7540 6.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4240 -125.3148 -97.5697 5.5399 -1.7026 1.0430

Report data Creative Commons License
This HTML file Creative Commons License