GENERAL INFO

Title: Phenothrin_RS_CONF76_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452851
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

JOB |

Energies

Energy Value Units
SCF Done: -1118.11579246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2494 -2.5144 -1.2317 3.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4388 -144.5062 -150.8429 14.5636 7.7525 -4.6523

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Energies

Energy Value Units
SCF Done: -1118.11579246 Eh
Zero-point correction 0.433352 Eh
Thermal correction to Energy 0.458742 Eh
Thermal correction to Enthalpy 0.459686 Eh
Thermal correction to Gibbs Free Energy 0.376629 Eh
Sum of electronic and zero-point Energies -1117.682441 Eh
Sum of electronic and thermal Energies -1117.657051 Eh
Sum of electronic and thermal Enthalpies -1117.656107 Eh
Sum of electronic and thermal Free Energies -1117.739164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2494 -2.5144 -1.2317 3.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4388 -144.5063 -150.8429 14.5636 7.7525 -4.6523

JOB |

Energies

Energy Value Units
SCF Done: -1118.11579246 Eh

Energy Value Units
HF -1118.1157925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2494 -2.5144 -1.2317 3.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4388 -144.5063 -150.8429 14.5636 7.7525 -4.6523

JOB |

Energies

Energy Value Units
SCF Done: -1118.11579246 Eh

Energy Value Units
HF -1118.1157925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2494 -2.5144 -1.2317 3.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4388 -144.5062 -150.8429 14.5636 7.7525 -4.6523

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1118.19223430 Eh

Energy Value Units
HF -1118.1922343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3805 -2.5251 -1.2178 3.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7214 -144.9853 -150.7121 14.6538 7.7520 -4.6220

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