GENERAL INFO

Title: benzovindiflupyr_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424417
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H15Cl2F2N3O
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: -2054.88196990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3388 -1.3979 1.4924 4.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8674 -152.5433 -169.2761 24.6540 2.5371 -7.4793

JOB |

Energies

Energy Value Units
SCF Done: -2054.88196990 Eh
Zero-point correction 0.304855 Eh
Thermal correction to Energy 0.327907 Eh
Thermal correction to Enthalpy 0.328851 Eh
Thermal correction to Gibbs Free Energy 0.248730 Eh
Sum of electronic and zero-point Energies -2054.577115 Eh
Sum of electronic and thermal Energies -2054.554063 Eh
Sum of electronic and thermal Enthalpies -2054.553119 Eh
Sum of electronic and thermal Free Energies -2054.633240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3388 -1.3979 1.4924 4.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8674 -152.5433 -169.2761 24.6540 2.5371 -7.4793

JOB |

Energies

Energy Value Units
SCF Done: -2054.88196990 Eh

Energy Value Units
HF -2054.8819699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3388 -1.3979 1.4924 4.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8674 -152.5433 -169.2761 24.6540 2.5371 -7.4793

JOB |

Energies

Energy Value Units
SCF Done: -2054.88196990 Eh

Energy Value Units
HF -2054.8819699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3388 -1.3979 1.4924 4.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8674 -152.5433 -169.2761 24.6540 2.5371 -7.4793

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.96780389 Eh

Energy Value Units
HF -2054.9678039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2583 -1.3586 1.4107 4.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0466 -152.4226 -168.3542 23.6796 2.4286 -7.2214

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