GENERAL INFO

Title: Tetraniliprole_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348172
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H16ClF3N10O2
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: -2306.25392628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5349 -3.7417 -3.5427 8.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9731 -217.7790 -218.3904 -5.7068 22.9352 -19.3305

JOB |

Energies

Energy Value Units
SCF Done: -2306.25392628 Eh
Zero-point correction 0.378699 Eh
Thermal correction to Energy 0.412125 Eh
Thermal correction to Enthalpy 0.413069 Eh
Thermal correction to Gibbs Free Energy 0.310207 Eh
Sum of electronic and zero-point Energies -2305.875227 Eh
Sum of electronic and thermal Energies -2305.841801 Eh
Sum of electronic and thermal Enthalpies -2305.840857 Eh
Sum of electronic and thermal Free Energies -2305.943719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5349 -3.7417 -3.5427 8.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9731 -217.7790 -218.3904 -5.7068 22.9352 -19.3305

JOB |

Energies

Energy Value Units
SCF Done: -2306.25392628 Eh

Energy Value Units
HF -2306.2539263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5349 -3.7417 -3.5427 8.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9731 -217.7790 -218.3904 -5.7068 22.9351 -19.3305

JOB |

Energies

Energy Value Units
SCF Done: -2306.25392628 Eh

Energy Value Units
HF -2306.2539263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5349 -3.7417 -3.5427 8.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9731 -217.7790 -218.3904 -5.7068 22.9351 -19.3305

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2306.38499837 Eh

Energy Value Units
HF -2306.3849984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4802 -3.7010 -3.5394 8.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.1824 -216.8501 -217.6606 -5.5110 22.7376 -19.1011

Report data Creative Commons License
This HTML file Creative Commons License