GENERAL INFO

Title: Flupyrimin_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353113
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9ClF3N3O
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: -1500.35529617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0564 6.7107 1.5026 6.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6985 -109.7885 -123.8441 -10.8928 0.7954 0.7751

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Energies

Energy Value Units
SCF Done: -1500.35529617 Eh
Zero-point correction 0.207656 Eh
Thermal correction to Energy 0.225320 Eh
Thermal correction to Enthalpy 0.226264 Eh
Thermal correction to Gibbs Free Energy 0.158257 Eh
Sum of electronic and zero-point Energies -1500.147640 Eh
Sum of electronic and thermal Energies -1500.129976 Eh
Sum of electronic and thermal Enthalpies -1500.129032 Eh
Sum of electronic and thermal Free Energies -1500.197039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0564 6.7107 1.5026 6.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6986 -109.7885 -123.8441 -10.8928 0.7954 0.7751

JOB |

Energies

Energy Value Units
SCF Done: -1500.35529617 Eh

Energy Value Units
HF -1500.3552962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0564 6.7107 1.5026 6.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6985 -109.7885 -123.8441 -10.8928 0.7954 0.7751

JOB |

Energies

Energy Value Units
SCF Done: -1500.35529617 Eh

Energy Value Units
HF -1500.3552962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0564 6.7107 1.5026 6.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6985 -109.7885 -123.8441 -10.8928 0.7954 0.7751

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1500.43130983 Eh

Energy Value Units
HF -1500.4313098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1312 6.5329 1.5205 6.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1638 -109.7622 -123.2907 -10.6002 0.6504 0.7135

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