GENERAL INFO

Title: fuberidazole_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251558
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C11H8N2O
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: -608.896665865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1047 5.7742 0.0344 6.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0853 -71.6733 -86.7688 1.8416 -0.0761 -0.0140

JOB |

Energies

Energy Value Units
SCF Done: -608.896665865 Eh
Zero-point correction 0.167679 Eh
Thermal correction to Energy 0.177663 Eh
Thermal correction to Enthalpy 0.178607 Eh
Thermal correction to Gibbs Free Energy 0.131361 Eh
Sum of electronic and zero-point Energies -608.728987 Eh
Sum of electronic and thermal Energies -608.719003 Eh
Sum of electronic and thermal Enthalpies -608.718059 Eh
Sum of electronic and thermal Free Energies -608.765305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1047 5.7742 0.0344 6.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0853 -71.6733 -86.7688 1.8416 -0.0761 -0.0140

JOB |

Energies

Energy Value Units
SCF Done: -608.896665864 Eh

Energy Value Units
HF -608.8966659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1047 5.7742 0.0344 6.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0853 -71.6733 -86.7688 1.8416 -0.0761 -0.0140

JOB |

Energies

Energy Value Units
SCF Done: -608.896665864 Eh

Energy Value Units
HF -608.8966659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1047 5.7742 0.0344 6.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0853 -71.6733 -86.7688 1.8416 -0.0761 -0.0140

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -608.941646851 Eh

Energy Value Units
HF -608.9416469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1653 5.6363 0.0363 6.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7459 -71.6167 -86.3457 1.7098 -0.0704 -0.0205

Report data Creative Commons License
This HTML file Creative Commons License