GENERAL INFO

Title: Novaluron_CONF43_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344263
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: -2323.21754967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8193 -0.2902 0.9827 8.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5854 -194.0354 -191.9172 -5.7167 -0.2790 -1.0576

JOB |

Energies

Energy Value Units
SCF Done: -2323.21754967 Eh
Zero-point correction 0.255096 Eh
Thermal correction to Energy 0.283362 Eh
Thermal correction to Enthalpy 0.284306 Eh
Thermal correction to Gibbs Free Energy 0.188998 Eh
Sum of electronic and zero-point Energies -2322.962454 Eh
Sum of electronic and thermal Energies -2322.934188 Eh
Sum of electronic and thermal Enthalpies -2322.933244 Eh
Sum of electronic and thermal Free Energies -2323.028552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8193 -0.2902 0.9827 8.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5853 -194.0354 -191.9172 -5.7167 -0.2790 -1.0576

JOB |

Energies

Energy Value Units
SCF Done: -2323.21754967 Eh

Energy Value Units
HF -2323.2175497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8193 -0.2902 0.9827 8.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5854 -194.0354 -191.9172 -5.7167 -0.2790 -1.0576

JOB |

Energies

Energy Value Units
SCF Done: -2323.21754967 Eh

Energy Value Units
HF -2323.2175497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8193 -0.2902 0.9827 8.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5854 -194.0354 -191.9172 -5.7167 -0.2790 -1.0576

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2323.35215289 Eh

Energy Value Units
HF -2323.3521529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5427 -0.3652 1.0027 8.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9707 -192.6506 -190.3843 -5.2007 -0.3013 -0.7093

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