GENERAL INFO

Title: benzovindiflupyr_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250273
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: -2054.88167032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1314 0.8077 2.4643 5.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2594 -162.1626 -163.7063 16.8395 -7.1894 -7.9071

JOB |

Energies

Energy Value Units
SCF Done: -2054.88167032 Eh
Zero-point correction 0.304721 Eh
Thermal correction to Energy 0.326895 Eh
Thermal correction to Enthalpy 0.327840 Eh
Thermal correction to Gibbs Free Energy 0.250190 Eh
Sum of electronic and zero-point Energies -2054.576949 Eh
Sum of electronic and thermal Energies -2054.554775 Eh
Sum of electronic and thermal Enthalpies -2054.553831 Eh
Sum of electronic and thermal Free Energies -2054.631480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1314 0.8077 2.4643 5.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2594 -162.1626 -163.7063 16.8395 -7.1894 -7.9071

JOB |

Energies

Energy Value Units
SCF Done: -2054.88167032 Eh

Energy Value Units
HF -2054.8816703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1314 0.8077 2.4643 5.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2594 -162.1626 -163.7063 16.8395 -7.1894 -7.9071

JOB |

Energies

Energy Value Units
SCF Done: -2054.88167032 Eh

Energy Value Units
HF -2054.8816703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1314 0.8077 2.4643 5.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2594 -162.1626 -163.7063 16.8395 -7.1894 -7.9071

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.96751846 Eh

Energy Value Units
HF -2054.9675185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0277 0.7618 2.3384 5.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6329 -161.7087 -163.0704 16.0836 -6.9076 -7.6462

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