GENERAL INFO

Title: Phenothrin_RR_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452836
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: -1118.11706676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6989 -1.5876 -1.3510 3.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2156 -147.1665 -156.5496 -12.3116 2.0724 2.0870

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Energies

Energy Value Units
SCF Done: -1118.11706676 Eh
Zero-point correction 0.433879 Eh
Thermal correction to Energy 0.459115 Eh
Thermal correction to Enthalpy 0.460059 Eh
Thermal correction to Gibbs Free Energy 0.377501 Eh
Sum of electronic and zero-point Energies -1117.683187 Eh
Sum of electronic and thermal Energies -1117.657952 Eh
Sum of electronic and thermal Enthalpies -1117.657008 Eh
Sum of electronic and thermal Free Energies -1117.739565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6989 -1.5876 -1.3510 3.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2156 -147.1665 -156.5496 -12.3116 2.0724 2.0870

JOB |

Energies

Energy Value Units
SCF Done: -1118.11706676 Eh

Energy Value Units
HF -1118.1170668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6989 -1.5876 -1.3510 3.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2156 -147.1665 -156.5496 -12.3116 2.0724 2.0870

JOB |

Energies

Energy Value Units
SCF Done: -1118.11706676 Eh

Energy Value Units
HF -1118.1170668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6989 -1.5876 -1.3510 3.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2156 -147.1665 -156.5496 -12.3116 2.0724 2.0870

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1118.19352879 Eh

Energy Value Units
HF -1118.1935288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6087 -1.5062 -1.4521 3.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2947 -147.0652 -156.2436 -11.5403 1.7614 2.3329

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