GENERAL INFO

Title: isopyrazam_anti_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424064
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23F2N3O
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: -1215.55760944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0047 -4.8303 -1.1385 5.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2119 -162.5839 -156.7440 8.2844 13.8690 3.4618

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Energies

Energy Value Units
SCF Done: -1215.55760944 Eh
Zero-point correction 0.403044 Eh
Thermal correction to Energy 0.426649 Eh
Thermal correction to Enthalpy 0.427593 Eh
Thermal correction to Gibbs Free Energy 0.348298 Eh
Sum of electronic and zero-point Energies -1215.154565 Eh
Sum of electronic and thermal Energies -1215.130960 Eh
Sum of electronic and thermal Enthalpies -1215.130016 Eh
Sum of electronic and thermal Free Energies -1215.209311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0047 -4.8303 -1.1385 5.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2119 -162.5839 -156.7439 8.2844 13.8690 3.4618

JOB |

Energies

Energy Value Units
SCF Done: -1215.55760944 Eh

Energy Value Units
HF -1215.5576094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0047 -4.8303 -1.1385 5.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2119 -162.5839 -156.7440 8.2844 13.8690 3.4618

JOB |

Energies

Energy Value Units
SCF Done: -1215.55760944 Eh

Energy Value Units
HF -1215.5576094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0047 -4.8303 -1.1385 5.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2119 -162.5839 -156.7440 8.2844 13.8690 3.4618

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1215.63532150 Eh

Energy Value Units
HF -1215.6353215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8935 -4.8415 -1.0719 5.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9740 -162.5321 -156.1465 7.9753 13.6496 3.5013

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