GENERAL INFO

Title: tiafenacil_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365225
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H18ClF4N3O5S
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

JOB |

Energies

Energy Value Units
SCF Done: -2533.65878440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3618 0.8144 -2.0919 4.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7389 -213.6154 -199.1255 14.0851 4.2460 0.3506

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Energies

Energy Value Units
SCF Done: -2533.65878440 Eh
Zero-point correction 0.366197 Eh
Thermal correction to Energy 0.398396 Eh
Thermal correction to Enthalpy 0.399340 Eh
Thermal correction to Gibbs Free Energy 0.299784 Eh
Sum of electronic and zero-point Energies -2533.292587 Eh
Sum of electronic and thermal Energies -2533.260389 Eh
Sum of electronic and thermal Enthalpies -2533.259445 Eh
Sum of electronic and thermal Free Energies -2533.359001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3618 0.8144 -2.0919 4.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7389 -213.6154 -199.1255 14.0851 4.2460 0.3506

JOB |

Energies

Energy Value Units
SCF Done: -2533.65878440 Eh

Energy Value Units
HF -2533.6587844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3618 0.8144 -2.0919 4.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7389 -213.6154 -199.1255 14.0851 4.2460 0.3506

JOB |

Energies

Energy Value Units
SCF Done: -2533.65878440 Eh

Energy Value Units
HF -2533.6587844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3618 0.8144 -2.0919 4.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7389 -213.6154 -199.1255 14.0851 4.2460 0.3506

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2533.78424835 Eh

Energy Value Units
HF -2533.7842484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4603 0.7933 -2.0448 4.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2554 -212.5506 -198.2427 13.6152 3.7173 0.7043

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