GENERAL INFO

Title: Triflumuron_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344225
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H10ClF3N2O3
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: -1672.99915017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1812 -1.6044 1.3069 8.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5548 -143.5420 -148.9265 -17.4300 7.2455 -4.6612

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Energies

Energy Value Units
SCF Done: -1672.99915017 Eh
Zero-point correction 0.233530 Eh
Thermal correction to Energy 0.254124 Eh
Thermal correction to Enthalpy 0.255068 Eh
Thermal correction to Gibbs Free Energy 0.179561 Eh
Sum of electronic and zero-point Energies -1672.765620 Eh
Sum of electronic and thermal Energies -1672.745026 Eh
Sum of electronic and thermal Enthalpies -1672.744082 Eh
Sum of electronic and thermal Free Energies -1672.819589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1812 -1.6044 1.3069 8.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5548 -143.5420 -148.9265 -17.4299 7.2455 -4.6612

JOB |

Energies

Energy Value Units
SCF Done: -1672.99915017 Eh

Energy Value Units
HF -1672.9991502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1812 -1.6044 1.3069 8.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5548 -143.5420 -148.9265 -17.4299 7.2455 -4.6612

JOB |

Energies

Energy Value Units
SCF Done: -1672.99915017 Eh

Energy Value Units
HF -1672.9991502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1812 -1.6044 1.3069 8.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5548 -143.5420 -148.9265 -17.4300 7.2455 -4.6612

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1673.08848912 Eh

Energy Value Units
HF -1673.0884891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0025 -1.5473 1.3049 8.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3283 -143.1066 -148.0845 -17.3086 7.3243 -4.6600

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