GENERAL INFO

Title: imazethapyr_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431226
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H19N3O3
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: -973.352870042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1518 2.5988 -1.5395 7.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1233 -132.1505 -127.7610 -13.5890 2.1391 -7.8494

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Energies

Energy Value Units
SCF Done: -973.352870042 Eh
Zero-point correction 0.325802 Eh
Thermal correction to Energy 0.346658 Eh
Thermal correction to Enthalpy 0.347602 Eh
Thermal correction to Gibbs Free Energy 0.274888 Eh
Sum of electronic and zero-point Energies -973.027068 Eh
Sum of electronic and thermal Energies -973.006212 Eh
Sum of electronic and thermal Enthalpies -973.005268 Eh
Sum of electronic and thermal Free Energies -973.077982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1518 2.5988 -1.5395 7.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1233 -132.1505 -127.7610 -13.5890 2.1391 -7.8494

JOB |

Energies

Energy Value Units
SCF Done: -973.352870042 Eh

Energy Value Units
HF -973.35287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1518 2.5988 -1.5395 7.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1233 -132.1505 -127.7610 -13.5890 2.1391 -7.8494

JOB |

Energies

Energy Value Units
SCF Done: -973.352870042 Eh

Energy Value Units
HF -973.35287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1518 2.5988 -1.5395 7.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1233 -132.1505 -127.7610 -13.5890 2.1391 -7.8494

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -973.416718023 Eh

Energy Value Units
HF -973.416718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1460 2.5017 -1.5837 7.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2168 -132.0167 -127.2673 -13.4821 2.0192 -7.9097

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