GENERAL INFO

Title: Chlorantraniliprole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348234
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H14BrCl2N5O2
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: -4613.50402407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9749 1.6824 -1.1505 3.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3151 -175.1554 -173.6029 -1.0900 -5.9999 1.5586

JOB |

Energies

Energy Value Units
SCF Done: -4613.50402407 Eh
Zero-point correction 0.299672 Eh
Thermal correction to Energy 0.325994 Eh
Thermal correction to Enthalpy 0.326938 Eh
Thermal correction to Gibbs Free Energy 0.238703 Eh
Sum of electronic and zero-point Energies -4613.204352 Eh
Sum of electronic and thermal Energies -4613.178030 Eh
Sum of electronic and thermal Enthalpies -4613.177086 Eh
Sum of electronic and thermal Free Energies -4613.265321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9749 1.6824 -1.1505 3.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3151 -175.1555 -173.6029 -1.0900 -5.9999 1.5586

JOB |

Energies

Energy Value Units
SCF Done: -4613.50402407 Eh

Energy Value Units
HF -4613.5040241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9749 1.6824 -1.1505 3.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3151 -175.1555 -173.6029 -1.0900 -5.9999 1.5586

JOB |

Energies

Energy Value Units
SCF Done: -4613.50402407 Eh

Energy Value Units
HF -4613.5040241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9749 1.6824 -1.1505 3.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3151 -175.1555 -173.6029 -1.0900 -5.9999 1.5586

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4613.59653050 Eh

Energy Value Units
HF -4613.5965305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9328 1.6539 -1.1673 3.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8903 -175.0284 -173.2998 -1.3201 -5.5861 1.4992

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