GENERAL INFO

Title: Phenothrin_RS_CONF72_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452850
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: -1118.11579239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2500 -2.5147 -1.2315 3.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4412 -144.5031 -150.8473 14.5592 7.7581 -4.6494

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Energies

Energy Value Units
SCF Done: -1118.11579239 Eh
Zero-point correction 0.433352 Eh
Thermal correction to Energy 0.458741 Eh
Thermal correction to Enthalpy 0.459685 Eh
Thermal correction to Gibbs Free Energy 0.376639 Eh
Sum of electronic and zero-point Energies -1117.682441 Eh
Sum of electronic and thermal Energies -1117.657052 Eh
Sum of electronic and thermal Enthalpies -1117.656107 Eh
Sum of electronic and thermal Free Energies -1117.739153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2500 -2.5147 -1.2315 3.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4412 -144.5031 -150.8473 14.5592 7.7581 -4.6494

JOB |

Energies

Energy Value Units
SCF Done: -1118.11579239 Eh

Energy Value Units
HF -1118.1157924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2500 -2.5147 -1.2315 3.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4412 -144.5031 -150.8473 14.5592 7.7581 -4.6494

JOB |

Energies

Energy Value Units
SCF Done: -1118.11579239 Eh

Energy Value Units
HF -1118.1157924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2500 -2.5147 -1.2315 3.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4412 -144.5031 -150.8473 14.5592 7.7581 -4.6494

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1118.19223468 Eh

Energy Value Units
HF -1118.1922347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3810 -2.5255 -1.2175 3.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7239 -144.9823 -150.7164 14.6498 7.7573 -4.6193

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