GENERAL INFO

Title: Novaluron_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344264
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H9ClF8N2O4
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: -2323.21755040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8084 0.8286 -0.5198 8.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4692 -192.3359 -193.6541 3.9196 4.7388 -1.0349

JOB |

Energies

Energy Value Units
SCF Done: -2323.21755040 Eh
Zero-point correction 0.255100 Eh
Thermal correction to Energy 0.283366 Eh
Thermal correction to Enthalpy 0.284310 Eh
Thermal correction to Gibbs Free Energy 0.189032 Eh
Sum of electronic and zero-point Energies -2322.962450 Eh
Sum of electronic and thermal Energies -2322.934185 Eh
Sum of electronic and thermal Enthalpies -2322.933241 Eh
Sum of electronic and thermal Free Energies -2323.028518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8084 0.8286 -0.5198 8.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4692 -192.3359 -193.6541 3.9196 4.7388 -1.0349

JOB |

Energies

Energy Value Units
SCF Done: -2323.21755040 Eh

Energy Value Units
HF -2323.2175504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8084 0.8286 -0.5198 8.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4692 -192.3359 -193.6541 3.9196 4.7388 -1.0349

JOB |

Energies

Energy Value Units
SCF Done: -2323.21755040 Eh

Energy Value Units
HF -2323.2175504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8084 0.8286 -0.5198 8.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4692 -192.3359 -193.6541 3.9196 4.7388 -1.0349

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2323.35215100 Eh

Energy Value Units
HF -2323.352151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5325 0.8880 -0.4582 8.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8551 -191.0080 -192.0698 3.4284 4.6304 -1.2922

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