GENERAL INFO

Title: Cyantraniliprole_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348219
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: -4246.14777728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2505 -0.8255 1.2553 1.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9599 -156.8740 -183.6638 31.8929 4.1478 7.6145

JOB |

Energies

Energy Value Units
SCF Done: -4246.14777729 Eh
Zero-point correction 0.308342 Eh
Thermal correction to Energy 0.334991 Eh
Thermal correction to Enthalpy 0.335935 Eh
Thermal correction to Gibbs Free Energy 0.247288 Eh
Sum of electronic and zero-point Energies -4245.839435 Eh
Sum of electronic and thermal Energies -4245.812786 Eh
Sum of electronic and thermal Enthalpies -4245.811842 Eh
Sum of electronic and thermal Free Energies -4245.900489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2505 -0.8255 1.2553 1.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9599 -156.8740 -183.6638 31.8929 4.1478 7.6145

JOB |

Energies

Energy Value Units
SCF Done: -4246.14777728 Eh

Energy Value Units
HF -4246.1477773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2505 -0.8255 1.2553 1.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9599 -156.8740 -183.6638 31.8929 4.1478 7.6145

JOB |

Energies

Energy Value Units
SCF Done: -4246.14777729 Eh

Energy Value Units
HF -4246.1477773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2505 -0.8255 1.2553 1.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9599 -156.8740 -183.6638 31.8929 4.1478 7.6145

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4246.24194070 Eh

Energy Value Units
HF -4246.2419407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1419 -0.7550 1.2292 1.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7185 -157.3742 -183.0040 31.8543 4.0213 7.5777

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