GENERAL INFO

Title: Triflumezopyrim_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353010
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H13F3N4O2
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1439.42855866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0627 6.7728 -3.5004 15.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2821 -170.9190 -158.2343 26.3162 -29.4611 0.1547

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Energies

Energy Value Units
SCF Done: -1439.42855866 Eh
Zero-point correction 0.303144 Eh
Thermal correction to Energy 0.325900 Eh
Thermal correction to Enthalpy 0.326844 Eh
Thermal correction to Gibbs Free Energy 0.246971 Eh
Sum of electronic and zero-point Energies -1439.125414 Eh
Sum of electronic and thermal Energies -1439.102658 Eh
Sum of electronic and thermal Enthalpies -1439.101714 Eh
Sum of electronic and thermal Free Energies -1439.181588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0627 6.7728 -3.5004 15.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2822 -170.9190 -158.2343 26.3162 -29.4611 0.1547

JOB |

Energies

Energy Value Units
SCF Done: -1439.42855866 Eh

Energy Value Units
HF -1439.4285587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0627 6.7728 -3.5004 15.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2822 -170.9190 -158.2343 26.3162 -29.4611 0.1547

JOB |

Energies

Energy Value Units
SCF Done: -1439.42855866 Eh

Energy Value Units
HF -1439.4285587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0627 6.7728 -3.5004 15.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2821 -170.9190 -158.2343 26.3162 -29.4611 0.1547

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1439.52659632 Eh

Energy Value Units
HF -1439.5265963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9207 6.6517 -3.5266 14.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2534 -170.2072 -157.6636 26.0371 -28.8123 -0.0400

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