GENERAL INFO

Title: Flubendiamide_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348188
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H22F7IN2O4S
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: -2409.25275013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0871 1.1464 3.0318 6.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8946 -235.1845 -253.0381 -4.0214 -4.0470 9.5678

JOB |

Energies

Energy Value Units
SCF Done: -2409.25275012 Eh
Zero-point correction 0.432222 Eh
Thermal correction to Energy 0.469456 Eh
Thermal correction to Enthalpy 0.470401 Eh
Thermal correction to Gibbs Free Energy 0.360717 Eh
Sum of electronic and zero-point Energies -2408.820529 Eh
Sum of electronic and thermal Energies -2408.783294 Eh
Sum of electronic and thermal Enthalpies -2408.782350 Eh
Sum of electronic and thermal Free Energies -2408.892033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0871 1.1464 3.0318 6.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8946 -235.1845 -253.0381 -4.0214 -4.0470 9.5678

JOB |

Energies

Energy Value Units
SCF Done: -2409.25275012 Eh

Energy Value Units
HF -2409.2527501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0871 1.1464 3.0318 6.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8946 -235.1845 -253.0381 -4.0214 -4.0470 9.5678

JOB |

Energies

Energy Value Units
SCF Done: -2409.25275012 Eh

Energy Value Units
HF -2409.2527501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0871 1.1464 3.0318 6.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8946 -235.1845 -253.0381 -4.0214 -4.0470 9.5678

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2409.43515313 Eh

Energy Value Units
HF -2409.4351531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8913 1.1812 2.8900 5.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2548 -233.9019 -251.0887 -3.7823 -4.1258 8.8217

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