GENERAL INFO

Title: Phenothrin_RR_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452837
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H26O3
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

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Energies

Energy Value Units
SCF Done: -1118.11706682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7022 -1.5849 -1.3538 3.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2069 -147.1788 -156.5488 -12.3172 2.0541 2.0853

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Energies

Energy Value Units
SCF Done: -1118.11706682 Eh
Zero-point correction 0.433873 Eh
Thermal correction to Energy 0.459111 Eh
Thermal correction to Enthalpy 0.460055 Eh
Thermal correction to Gibbs Free Energy 0.377480 Eh
Sum of electronic and zero-point Energies -1117.683194 Eh
Sum of electronic and thermal Energies -1117.657956 Eh
Sum of electronic and thermal Enthalpies -1117.657012 Eh
Sum of electronic and thermal Free Energies -1117.739587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7022 -1.5849 -1.3538 3.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2069 -147.1788 -156.5488 -12.3172 2.0541 2.0853

JOB |

Energies

Energy Value Units
SCF Done: -1118.11706682 Eh

Energy Value Units
HF -1118.1170668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7022 -1.5849 -1.3538 3.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2069 -147.1788 -156.5488 -12.3172 2.0541 2.0853

JOB |

Energies

Energy Value Units
SCF Done: -1118.11706682 Eh

Energy Value Units
HF -1118.1170668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7022 -1.5849 -1.3538 3.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2069 -147.1788 -156.5488 -12.3172 2.0541 2.0853

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1118.19352848 Eh

Energy Value Units
HF -1118.1935285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6120 -1.5034 -1.4547 3.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2871 -147.0766 -156.2430 -11.5454 1.7440 2.3312

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