GENERAL INFO

Title: Cyclaniliprole_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348202
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H17Br2Cl2N5O2
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: -7303.78543360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7348 2.7173 1.5381 3.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6520 -218.3872 -214.3544 -7.4725 3.4483 2.1434

JOB |

Energies

Energy Value Units
SCF Done: -7303.78543360 Eh
Zero-point correction 0.352660 Eh
Thermal correction to Energy 0.382769 Eh
Thermal correction to Enthalpy 0.383713 Eh
Thermal correction to Gibbs Free Energy 0.287152 Eh
Sum of electronic and zero-point Energies -7303.432773 Eh
Sum of electronic and thermal Energies -7303.402665 Eh
Sum of electronic and thermal Enthalpies -7303.401720 Eh
Sum of electronic and thermal Free Energies -7303.498281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7348 2.7173 1.5381 3.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6520 -218.3872 -214.3544 -7.4725 3.4483 2.1434

JOB |

Energies

Energy Value Units
SCF Done: -7303.78543360 Eh

Energy Value Units
HF -7303.7854336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7348 2.7173 1.5381 3.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6520 -218.3872 -214.3544 -7.4725 3.4483 2.1434

JOB |

Energies

Energy Value Units
SCF Done: -7303.78543360 Eh

Energy Value Units
HF -7303.7854336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7348 2.7173 1.5381 3.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6520 -218.3872 -214.3544 -7.4725 3.4483 2.1434

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -7303.88943566 Eh

Energy Value Units
HF -7303.8894357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6855 2.6650 1.5496 3.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9951 -218.3356 -213.8272 -7.4606 3.0711 1.9498

Report data Creative Commons License
This HTML file Creative Commons License