GENERAL INFO

Title: Chlorantraniliprole_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348231
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: -4613.50394667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1417 4.1586 -0.0167 5.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3844 -170.3024 -179.5942 -1.7003 1.4873 -5.9050

JOB |

Energies

Energy Value Units
SCF Done: -4613.50394667 Eh
Zero-point correction 0.299780 Eh
Thermal correction to Energy 0.326009 Eh
Thermal correction to Enthalpy 0.326954 Eh
Thermal correction to Gibbs Free Energy 0.239900 Eh
Sum of electronic and zero-point Energies -4613.204167 Eh
Sum of electronic and thermal Energies -4613.177937 Eh
Sum of electronic and thermal Enthalpies -4613.176993 Eh
Sum of electronic and thermal Free Energies -4613.264047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1417 4.1586 -0.0167 5.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3844 -170.3024 -179.5942 -1.7003 1.4873 -5.9050

JOB |

Energies

Energy Value Units
SCF Done: -4613.50394667 Eh

Energy Value Units
HF -4613.5039467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1417 4.1586 -0.0167 5.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3844 -170.3024 -179.5942 -1.7003 1.4873 -5.9050

JOB |

Energies

Energy Value Units
SCF Done: -4613.50394667 Eh

Energy Value Units
HF -4613.5039467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1417 4.1586 -0.0167 5.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3844 -170.3024 -179.5942 -1.7003 1.4873 -5.9050

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4613.59652101 Eh

Energy Value Units
HF -4613.596521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0866 4.1248 0.0158 5.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8493 -170.4794 -179.0926 -1.4626 1.6234 -5.8025

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