GENERAL INFO

Title: Phenothrin_RR_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452835
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: -1118.11706678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7004 -1.5858 -1.3537 3.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2096 -147.1729 -156.5511 -12.3158 2.0578 2.0860

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Energies

Energy Value Units
SCF Done: -1118.11706678 Eh
Zero-point correction 0.433876 Eh
Thermal correction to Energy 0.459112 Eh
Thermal correction to Enthalpy 0.460056 Eh
Thermal correction to Gibbs Free Energy 0.377495 Eh
Sum of electronic and zero-point Energies -1117.683191 Eh
Sum of electronic and thermal Energies -1117.657955 Eh
Sum of electronic and thermal Enthalpies -1117.657010 Eh
Sum of electronic and thermal Free Energies -1117.739572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7004 -1.5859 -1.3537 3.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2096 -147.1729 -156.5511 -12.3158 2.0578 2.0860

JOB |

Energies

Energy Value Units
SCF Done: -1118.11706678 Eh

Energy Value Units
HF -1118.1170668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7004 -1.5859 -1.3537 3.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2096 -147.1729 -156.5511 -12.3158 2.0578 2.0860

JOB |

Energies

Energy Value Units
SCF Done: -1118.11706678 Eh

Energy Value Units
HF -1118.1170668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7004 -1.5859 -1.3537 3.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2096 -147.1729 -156.5511 -12.3158 2.0578 2.0860

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1118.19352829 Eh

Energy Value Units
HF -1118.1935283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6103 -1.5044 -1.4546 3.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2895 -147.0709 -156.2452 -11.5441 1.7475 2.3320

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