GENERAL INFO

Title: Tebupirimfos_CONF468_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387844
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

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Energies

Energy Value Units
SCF Done: -1584.39224137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2500 0.9362 -5.4530 6.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2666 -127.6125 -146.2791 2.1026 11.9795 -0.2267

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Energies

Energy Value Units
SCF Done: -1584.39224137 Eh
Zero-point correction 0.355509 Eh
Thermal correction to Energy 0.378755 Eh
Thermal correction to Enthalpy 0.379699 Eh
Thermal correction to Gibbs Free Energy 0.300831 Eh
Sum of electronic and zero-point Energies -1584.036733 Eh
Sum of electronic and thermal Energies -1584.013487 Eh
Sum of electronic and thermal Enthalpies -1584.012542 Eh
Sum of electronic and thermal Free Energies -1584.091410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2500 0.9362 -5.4530 6.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2666 -127.6125 -146.2791 2.1026 11.9795 -0.2267

JOB |

Energies

Energy Value Units
SCF Done: -1584.39224137 Eh

Energy Value Units
HF -1584.3922414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2500 0.9362 -5.4530 6.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2666 -127.6125 -146.2791 2.1026 11.9795 -0.2267

JOB |

Energies

Energy Value Units
SCF Done: -1584.39224137 Eh

Energy Value Units
HF -1584.3922414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2500 0.9362 -5.4530 6.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2666 -127.6125 -146.2791 2.1026 11.9795 -0.2267

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1584.48779032 Eh

Energy Value Units
HF -1584.4877903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3240 1.0238 -5.4132 6.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7827 -127.1722 -145.5251 1.7853 11.8708 0.0382

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