GENERAL INFO

Title: Cyantraniliprole_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348217
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: -4246.14750120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1563 1.3606 2.9017 3.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7929 -173.1174 -168.0897 24.3617 -13.5747 0.8909

JOB |

Energies

Energy Value Units
SCF Done: -4246.14750120 Eh
Zero-point correction 0.308322 Eh
Thermal correction to Energy 0.335023 Eh
Thermal correction to Enthalpy 0.335967 Eh
Thermal correction to Gibbs Free Energy 0.245828 Eh
Sum of electronic and zero-point Energies -4245.839179 Eh
Sum of electronic and thermal Energies -4245.812479 Eh
Sum of electronic and thermal Enthalpies -4245.811534 Eh
Sum of electronic and thermal Free Energies -4245.901673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1563 1.3606 2.9017 3.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7929 -173.1174 -168.0897 24.3617 -13.5747 0.8909

JOB |

Energies

Energy Value Units
SCF Done: -4246.14750120 Eh

Energy Value Units
HF -4246.1475012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1563 1.3606 2.9017 3.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7929 -173.1174 -168.0897 24.3617 -13.5747 0.8909

JOB |

Energies

Energy Value Units
SCF Done: -4246.14750120 Eh

Energy Value Units
HF -4246.1475012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1563 1.3606 2.9017 3.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7929 -173.1174 -168.0897 24.3617 -13.5747 0.8909

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4246.24149706 Eh

Energy Value Units
HF -4246.2414971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0713 1.2764 2.8896 3.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5318 -173.1636 -167.9416 24.4674 -13.3770 0.7960

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