GENERAL INFO

Title: Chlorantraniliprole_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348232
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: -4613.50588896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4096 1.6512 -1.1509 2.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8592 -172.9660 -184.8085 6.7012 5.1902 3.0022

JOB |

Energies

Energy Value Units
SCF Done: -4613.50588896 Eh
Zero-point correction 0.299939 Eh
Thermal correction to Energy 0.326145 Eh
Thermal correction to Enthalpy 0.327089 Eh
Thermal correction to Gibbs Free Energy 0.239803 Eh
Sum of electronic and zero-point Energies -4613.205950 Eh
Sum of electronic and thermal Energies -4613.179744 Eh
Sum of electronic and thermal Enthalpies -4613.178800 Eh
Sum of electronic and thermal Free Energies -4613.266086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4096 1.6512 -1.1509 2.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8592 -172.9660 -184.8085 6.7012 5.1902 3.0022

JOB |

Energies

Energy Value Units
SCF Done: -4613.50588896 Eh

Energy Value Units
HF -4613.505889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4096 1.6512 -1.1509 2.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8592 -172.9660 -184.8085 6.7012 5.1902 3.0022

JOB |

Energies

Energy Value Units
SCF Done: -4613.50588896 Eh

Energy Value Units
HF -4613.505889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4096 1.6512 -1.1509 2.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8592 -172.9660 -184.8085 6.7012 5.1902 3.0022

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4613.59864335 Eh

Energy Value Units
HF -4613.5986433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3809 1.6370 -1.1718 2.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2656 -173.0057 -184.1530 6.8332 4.9261 2.9180

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