GENERAL INFO

Title: Novaluron_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344267
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: -2323.21708837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8184 -0.8162 0.2617 8.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3289 -193.7724 -190.3007 1.9267 -8.4715 0.2278

JOB |

Energies

Energy Value Units
SCF Done: -2323.21708837 Eh
Zero-point correction 0.255148 Eh
Thermal correction to Energy 0.283421 Eh
Thermal correction to Enthalpy 0.284365 Eh
Thermal correction to Gibbs Free Energy 0.189241 Eh
Sum of electronic and zero-point Energies -2322.961940 Eh
Sum of electronic and thermal Energies -2322.933668 Eh
Sum of electronic and thermal Enthalpies -2322.932723 Eh
Sum of electronic and thermal Free Energies -2323.027847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8184 -0.8162 0.2617 8.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3289 -193.7724 -190.3007 1.9267 -8.4715 0.2278

JOB |

Energies

Energy Value Units
SCF Done: -2323.21708837 Eh

Energy Value Units
HF -2323.2170884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8184 -0.8162 0.2617 8.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3289 -193.7724 -190.3007 1.9267 -8.4715 0.2278

JOB |

Energies

Energy Value Units
SCF Done: -2323.21708837 Eh

Energy Value Units
HF -2323.2170884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8184 -0.8162 0.2617 8.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3289 -193.7724 -190.3007 1.9267 -8.4715 0.2278

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2323.35172259 Eh

Energy Value Units
HF -2323.3517226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5215 -0.7647 0.2299 8.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4971 -192.4551 -188.8243 1.6622 -7.8039 0.5399

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