GENERAL INFO

Title: Tebupirimfos_CONF469_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387843
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H23N2O3PS
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: -1584.39224211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2456 0.6995 -5.5510 6.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5918 -127.4329 -146.1579 2.3162 11.8497 -0.9623

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Energies

Energy Value Units
SCF Done: -1584.39224211 Eh
Zero-point correction 0.355386 Eh
Thermal correction to Energy 0.378696 Eh
Thermal correction to Enthalpy 0.379640 Eh
Thermal correction to Gibbs Free Energy 0.300068 Eh
Sum of electronic and zero-point Energies -1584.036856 Eh
Sum of electronic and thermal Energies -1584.013547 Eh
Sum of electronic and thermal Enthalpies -1584.012602 Eh
Sum of electronic and thermal Free Energies -1584.092174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2456 0.6995 -5.5510 6.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5918 -127.4329 -146.1579 2.3162 11.8497 -0.9623

JOB |

Energies

Energy Value Units
SCF Done: -1584.39224211 Eh

Energy Value Units
HF -1584.3922421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2456 0.6995 -5.5510 6.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5917 -127.4329 -146.1579 2.3162 11.8497 -0.9623

JOB |

Energies

Energy Value Units
SCF Done: -1584.39224211 Eh

Energy Value Units
HF -1584.3922421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2456 0.6995 -5.5510 6.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5917 -127.4329 -146.1579 2.3162 11.8497 -0.9623

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1584.48781732 Eh

Energy Value Units
HF -1584.4878173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3190 0.7893 -5.5157 6.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0679 -126.9933 -145.4397 1.9964 11.7471 -0.6913

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