GENERAL INFO

Title: Cyantraniliprole_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348216
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14BrClN6O2
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: -4246.14750130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1547 1.3628 2.9037 3.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8083 -173.1402 -168.0686 24.3276 -13.5890 0.9125

JOB |

Energies

Energy Value Units
SCF Done: -4246.14750130 Eh
Zero-point correction 0.308324 Eh
Thermal correction to Energy 0.335024 Eh
Thermal correction to Enthalpy 0.335968 Eh
Thermal correction to Gibbs Free Energy 0.245829 Eh
Sum of electronic and zero-point Energies -4245.839178 Eh
Sum of electronic and thermal Energies -4245.812477 Eh
Sum of electronic and thermal Enthalpies -4245.811533 Eh
Sum of electronic and thermal Free Energies -4245.901672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1547 1.3628 2.9037 3.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8083 -173.1402 -168.0686 24.3276 -13.5890 0.9125

JOB |

Energies

Energy Value Units
SCF Done: -4246.14750130 Eh

Energy Value Units
HF -4246.1475013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1547 1.3628 2.9037 3.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8083 -173.1402 -168.0686 24.3276 -13.5890 0.9125

JOB |

Energies

Energy Value Units
SCF Done: -4246.14750130 Eh

Energy Value Units
HF -4246.1475013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1547 1.3628 2.9037 3.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8083 -173.1402 -168.0686 24.3276 -13.5890 0.9125

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4246.24149594 Eh

Energy Value Units
HF -4246.2414959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0698 1.2787 2.8916 3.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5468 -173.1857 -167.9214 24.4340 -13.3911 0.8173

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