GENERAL INFO

Title: Novaluron_CONF41_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344265
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: -2323.21728207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7795 0.8670 -0.4946 8.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6341 -193.2489 -191.9432 7.4961 -0.5492 1.0021

JOB |

Energies

Energy Value Units
SCF Done: -2323.21728207 Eh
Zero-point correction 0.255159 Eh
Thermal correction to Energy 0.283421 Eh
Thermal correction to Enthalpy 0.284365 Eh
Thermal correction to Gibbs Free Energy 0.189090 Eh
Sum of electronic and zero-point Energies -2322.962123 Eh
Sum of electronic and thermal Energies -2322.933861 Eh
Sum of electronic and thermal Enthalpies -2322.932917 Eh
Sum of electronic and thermal Free Energies -2323.028192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7795 0.8670 -0.4946 8.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6342 -193.2489 -191.9432 7.4961 -0.5492 1.0021

JOB |

Energies

Energy Value Units
SCF Done: -2323.21728207 Eh

Energy Value Units
HF -2323.2172821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7795 0.8670 -0.4946 8.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6341 -193.2489 -191.9432 7.4961 -0.5492 1.0021

JOB |

Energies

Energy Value Units
SCF Done: -2323.21728207 Eh

Energy Value Units
HF -2323.2172821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7795 0.8670 -0.4946 8.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6341 -193.2489 -191.9432 7.4961 -0.5492 1.0021

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2323.35190725 Eh

Energy Value Units
HF -2323.3519072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4912 0.7973 -0.4810 8.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8766 -191.8940 -190.4692 6.9710 -0.8141 0.6180

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