GENERAL INFO

Title: difenzoquat_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379852
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H16N2
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: -767.095367879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0525 10.0307 -2.1999 10.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6537 -99.9196 -112.1005 -0.1035 -0.2376 4.9633

JOB |

Energies

Energy Value Units
SCF Done: -767.095367879 Eh
Zero-point correction 0.287658 Eh
Thermal correction to Energy 0.303870 Eh
Thermal correction to Enthalpy 0.304814 Eh
Thermal correction to Gibbs Free Energy 0.242916 Eh
Sum of electronic and zero-point Energies -766.807710 Eh
Sum of electronic and thermal Energies -766.791498 Eh
Sum of electronic and thermal Enthalpies -766.790553 Eh
Sum of electronic and thermal Free Energies -766.852452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0525 10.0307 -2.1999 10.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6537 -99.9196 -112.1005 -0.1035 -0.2376 4.9633

JOB |

Energies

Energy Value Units
SCF Done: -767.095367879 Eh

Energy Value Units
HF -767.0953679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0525 10.0307 -2.1999 10.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6537 -99.9196 -112.1005 -0.1035 -0.2376 4.9633

JOB |

Energies

Energy Value Units
SCF Done: -767.095367879 Eh

Energy Value Units
HF -767.0953679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0525 10.0307 -2.1999 10.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6537 -99.9196 -112.1005 -0.1035 -0.2376 4.9633

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -767.148451698 Eh

Energy Value Units
HF -767.1484517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0524 9.9619 -2.1659 10.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1473 -100.0991 -111.8366 -0.1003 -0.2312 4.7769

Report data Creative Commons License
This HTML file Creative Commons License