GENERAL INFO

Title: Dinotefuran_R_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353149
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14N4O3
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: -719.997550152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4231 -13.8305 1.7438 13.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5158 -88.2227 -82.4278 -14.1194 -1.8341 3.7670

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Energies

Energy Value Units
SCF Done: -719.997550152 Eh
Zero-point correction 0.231963 Eh
Thermal correction to Energy 0.246139 Eh
Thermal correction to Enthalpy 0.247083 Eh
Thermal correction to Gibbs Free Energy 0.188830 Eh
Sum of electronic and zero-point Energies -719.765587 Eh
Sum of electronic and thermal Energies -719.751411 Eh
Sum of electronic and thermal Enthalpies -719.750467 Eh
Sum of electronic and thermal Free Energies -719.808720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4231 -13.8305 1.7438 13.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5158 -88.2227 -82.4279 -14.1194 -1.8341 3.7670

JOB |

Energies

Energy Value Units
SCF Done: -719.997550152 Eh

Energy Value Units
HF -719.9975502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4231 -13.8305 1.7438 13.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5158 -88.2227 -82.4278 -14.1193 -1.8341 3.7670

JOB |

Energies

Energy Value Units
SCF Done: -719.997550152 Eh

Energy Value Units
HF -719.9975502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4231 -13.8305 1.7438 13.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5158 -88.2227 -82.4278 -14.1193 -1.8341 3.7670

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -720.045494952 Eh

Energy Value Units
HF -720.045495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4898 -13.5446 1.6670 13.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6047 -87.6663 -82.2062 -14.0939 -1.5938 3.6073

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