GENERAL INFO

Title: pefurazoate_CONF191_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432045
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H23N3O4
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: -1165.29075227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6551 -3.1223 1.6854 4.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2513 -154.7097 -164.2814 9.6747 -14.2592 -2.3904

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Energies

Energy Value Units
SCF Done: -1165.29075227 Eh
Zero-point correction 0.393922 Eh
Thermal correction to Energy 0.418607 Eh
Thermal correction to Enthalpy 0.419551 Eh
Thermal correction to Gibbs Free Energy 0.336235 Eh
Sum of electronic and zero-point Energies -1164.896830 Eh
Sum of electronic and thermal Energies -1164.872145 Eh
Sum of electronic and thermal Enthalpies -1164.871201 Eh
Sum of electronic and thermal Free Energies -1164.954518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6551 -3.1223 1.6854 4.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2513 -154.7097 -164.2814 9.6747 -14.2592 -2.3904

JOB |

Energies

Energy Value Units
SCF Done: -1165.29075227 Eh

Energy Value Units
HF -1165.2907523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6551 -3.1223 1.6854 4.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2513 -154.7097 -164.2814 9.6747 -14.2592 -2.3904

JOB |

Energies

Energy Value Units
SCF Done: -1165.29075227 Eh

Energy Value Units
HF -1165.2907523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6551 -3.1223 1.6854 4.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2513 -154.7097 -164.2814 9.6747 -14.2592 -2.3904

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1165.37006556 Eh

Energy Value Units
HF -1165.3700656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5997 -2.9997 1.5729 4.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5674 -154.2152 -163.7332 9.6618 -14.1995 -2.3484

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