GENERAL INFO

Title: amicarbazone_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245589
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19N5O2
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: -817.024992781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9159 7.3048 -0.2948 8.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0620 -119.4347 -101.1553 -12.1640 -0.3310 0.8158

JOB |

Energies

Energy Value Units
SCF Done: -817.024992781 Eh
Zero-point correction 0.303409 Eh
Thermal correction to Energy 0.322099 Eh
Thermal correction to Enthalpy 0.323044 Eh
Thermal correction to Gibbs Free Energy 0.256738 Eh
Sum of electronic and zero-point Energies -816.721584 Eh
Sum of electronic and thermal Energies -816.702893 Eh
Sum of electronic and thermal Enthalpies -816.701949 Eh
Sum of electronic and thermal Free Energies -816.768255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9159 7.3048 -0.2948 8.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0620 -119.4346 -101.1553 -12.1640 -0.3310 0.8158

JOB |

Energies

Energy Value Units
SCF Done: -817.024992781 Eh

Energy Value Units
HF -817.0249928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9159 7.3048 -0.2948 8.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0620 -119.4347 -101.1553 -12.1640 -0.3310 0.8158

JOB |

Energies

Energy Value Units
SCF Done: -817.024992781 Eh

Energy Value Units
HF -817.0249928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9159 7.3048 -0.2948 8.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0620 -119.4347 -101.1553 -12.1640 -0.3310 0.8158

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -817.078376740 Eh

Energy Value Units
HF -817.0783767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9269 7.3259 -0.3044 8.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8829 -119.2606 -100.8700 -11.8979 -0.3955 0.8120

Report data Creative Commons License
This HTML file Creative Commons License