GENERAL INFO

Title: Chlorantraniliprole_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348233
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: -4613.50465134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1730 1.4859 1.6884 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9501 -159.0658 -187.3216 21.8483 -4.1607 -13.2143

JOB |

Energies

Energy Value Units
SCF Done: -4613.50465134 Eh
Zero-point correction 0.300157 Eh
Thermal correction to Energy 0.326313 Eh
Thermal correction to Enthalpy 0.327257 Eh
Thermal correction to Gibbs Free Energy 0.238937 Eh
Sum of electronic and zero-point Energies -4613.204494 Eh
Sum of electronic and thermal Energies -4613.178338 Eh
Sum of electronic and thermal Enthalpies -4613.177394 Eh
Sum of electronic and thermal Free Energies -4613.265714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1730 1.4859 1.6884 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9501 -159.0658 -187.3216 21.8483 -4.1607 -13.2143

JOB |

Energies

Energy Value Units
SCF Done: -4613.50465134 Eh

Energy Value Units
HF -4613.5046513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1730 1.4859 1.6884 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9501 -159.0658 -187.3216 21.8483 -4.1607 -13.2143

JOB |

Energies

Energy Value Units
SCF Done: -4613.50465134 Eh

Energy Value Units
HF -4613.5046513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1730 1.4859 1.6884 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9501 -159.0658 -187.3216 21.8483 -4.1607 -13.2143

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4613.59764938 Eh

Energy Value Units
HF -4613.5976494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1264 1.4338 1.6312 3.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4626 -159.6900 -186.6313 21.7748 -4.0512 -12.9269

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