GENERAL INFO

Title: dinoseb_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370230
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -874.027329259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2334 -1.4267 0.6981 6.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8547 -125.6248 -97.9476 5.1528 -1.5739 1.1861

JOB |

Energies

Energy Value Units
SCF Done: -874.027329259 Eh
Zero-point correction 0.221510 Eh
Thermal correction to Energy 0.237370 Eh
Thermal correction to Enthalpy 0.238315 Eh
Thermal correction to Gibbs Free Energy 0.177018 Eh
Sum of electronic and zero-point Energies -873.805819 Eh
Sum of electronic and thermal Energies -873.789959 Eh
Sum of electronic and thermal Enthalpies -873.789015 Eh
Sum of electronic and thermal Free Energies -873.850311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2334 -1.4267 0.6981 6.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8547 -125.6248 -97.9476 5.1528 -1.5739 1.1861

JOB |

Energies

Energy Value Units
SCF Done: -874.027329259 Eh

Energy Value Units
HF -874.0273293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2334 -1.4267 0.6981 6.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8547 -125.6247 -97.9476 5.1528 -1.5739 1.1861

JOB |

Energies

Energy Value Units
SCF Done: -874.027329259 Eh

Energy Value Units
HF -874.0273293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2334 -1.4267 0.6981 6.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8547 -125.6247 -97.9476 5.1528 -1.5739 1.1861

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -874.086764300 Eh

Energy Value Units
HF -874.0867643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1687 -1.5042 0.6976 6.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8680 -124.1683 -97.5980 5.1602 -1.4822 1.1201

Report data Creative Commons License
This HTML file Creative Commons License