GENERAL INFO

Title: Buprofezin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344384
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: -1261.56345824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 -3.4242 -3.1699 4.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6885 -142.6492 -126.8881 8.1090 3.6239 -3.2038

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Energies

Energy Value Units
SCF Done: -1261.56345824 Eh
Zero-point correction 0.369137 Eh
Thermal correction to Energy 0.390850 Eh
Thermal correction to Enthalpy 0.391794 Eh
Thermal correction to Gibbs Free Energy 0.317627 Eh
Sum of electronic and zero-point Energies -1261.194321 Eh
Sum of electronic and thermal Energies -1261.172608 Eh
Sum of electronic and thermal Enthalpies -1261.171664 Eh
Sum of electronic and thermal Free Energies -1261.245832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 -3.4242 -3.1699 4.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6886 -142.6492 -126.8881 8.1090 3.6239 -3.2038

JOB |

Energies

Energy Value Units
SCF Done: -1261.56345824 Eh

Energy Value Units
HF -1261.5634582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 -3.4242 -3.1699 4.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6885 -142.6492 -126.8881 8.1090 3.6239 -3.2038

JOB |

Energies

Energy Value Units
SCF Done: -1261.56345824 Eh

Energy Value Units
HF -1261.5634582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 -3.4242 -3.1699 4.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6885 -142.6492 -126.8881 8.1090 3.6239 -3.2038

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1261.62693368 Eh

Energy Value Units
HF -1261.6269337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0170 -3.3587 -3.1448 4.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1219 -142.3129 -126.8228 7.9881 3.5877 -3.2071

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