GENERAL INFO

Title: Novaluron_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344255
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2323.23294508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6766 -1.9724 1.4466 9.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4467 -199.8541 -189.2704 -2.2434 -9.0671 -1.9546

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Energies

Energy Value Units
SCF Done: -2323.23294508 Eh
Zero-point correction 0.254119 Eh
Thermal correction to Energy 0.282409 Eh
Thermal correction to Enthalpy 0.283354 Eh
Thermal correction to Gibbs Free Energy 0.189406 Eh
Sum of electronic and zero-point Energies -2322.978826 Eh
Sum of electronic and thermal Energies -2322.950536 Eh
Sum of electronic and thermal Enthalpies -2322.949592 Eh
Sum of electronic and thermal Free Energies -2323.043539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6766 -1.9724 1.4466 9.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4467 -199.8541 -189.2704 -2.2434 -9.0671 -1.9546

JOB |

Energies

Energy Value Units
SCF Done: -2323.23294508 Eh

Energy Value Units
HF -2323.2329451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6766 -1.9724 1.4466 9.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4467 -199.8541 -189.2704 -2.2434 -9.0671 -1.9546

JOB |

Energies

Energy Value Units
SCF Done: -2323.23294508 Eh

Energy Value Units
HF -2323.2329451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6766 -1.9724 1.4466 9.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4467 -199.8541 -189.2704 -2.2434 -9.0671 -1.9546

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2323.36447421 Eh

Energy Value Units
HF -2323.3644742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4499 -1.9308 1.3602 9.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3332 -198.5836 -187.8679 -2.1949 -8.4598 -2.1763

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