GENERAL INFO

Title: benzovindiflupyr_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250271
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: -2054.88226181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1409 0.7861 2.4889 5.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4413 -162.1057 -163.5917 16.8483 -7.3562 -8.0294

JOB |

Energies

Energy Value Units
SCF Done: -2054.88226181 Eh
Zero-point correction 0.304941 Eh
Thermal correction to Energy 0.327929 Eh
Thermal correction to Enthalpy 0.328874 Eh
Thermal correction to Gibbs Free Energy 0.249041 Eh
Sum of electronic and zero-point Energies -2054.577321 Eh
Sum of electronic and thermal Energies -2054.554332 Eh
Sum of electronic and thermal Enthalpies -2054.553388 Eh
Sum of electronic and thermal Free Energies -2054.633221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1409 0.7861 2.4889 5.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4413 -162.1057 -163.5917 16.8483 -7.3562 -8.0294

JOB |

Energies

Energy Value Units
SCF Done: -2054.88226181 Eh

Energy Value Units
HF -2054.8822618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1409 0.7861 2.4889 5.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4413 -162.1057 -163.5917 16.8483 -7.3562 -8.0294

JOB |

Energies

Energy Value Units
SCF Done: -2054.88226181 Eh

Energy Value Units
HF -2054.8822618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1409 0.7861 2.4889 5.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4413 -162.1057 -163.5917 16.8483 -7.3562 -8.0294

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.96812046 Eh

Energy Value Units
HF -2054.9681205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0273 0.7433 2.3716 5.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9148 -161.6662 -162.9237 16.0722 -7.1109 -7.7777

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