GENERAL INFO

Title: Buprofezin_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344383
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H23N3OS
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: -1261.56454141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0135 -3.5065 -3.2163 4.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2205 -141.5312 -127.1660 -8.2552 -3.1797 -2.7103

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Energies

Energy Value Units
SCF Done: -1261.56454141 Eh
Zero-point correction 0.369313 Eh
Thermal correction to Energy 0.390960 Eh
Thermal correction to Enthalpy 0.391904 Eh
Thermal correction to Gibbs Free Energy 0.318035 Eh
Sum of electronic and zero-point Energies -1261.195228 Eh
Sum of electronic and thermal Energies -1261.173582 Eh
Sum of electronic and thermal Enthalpies -1261.172638 Eh
Sum of electronic and thermal Free Energies -1261.246507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0135 -3.5065 -3.2163 4.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2205 -141.5312 -127.1660 -8.2552 -3.1797 -2.7103

JOB |

Energies

Energy Value Units
SCF Done: -1261.56454141 Eh

Energy Value Units
HF -1261.5645414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0135 -3.5065 -3.2163 4.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2205 -141.5312 -127.1660 -8.2552 -3.1797 -2.7103

JOB |

Energies

Energy Value Units
SCF Done: -1261.56454141 Eh

Energy Value Units
HF -1261.5645414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0135 -3.5065 -3.2163 4.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2205 -141.5312 -127.1660 -8.2552 -3.1797 -2.7103

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1261.62803929 Eh

Energy Value Units
HF -1261.6280393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0298 -3.4498 -3.1867 4.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5918 -141.2790 -127.1026 -8.1488 -3.1359 -2.7081

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