GENERAL INFO

Title: Resmethrin_RS_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452904
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H26O3
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1079.99749852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1968 -0.2742 -2.7690 3.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9706 -141.8577 -144.5548 -4.5210 -3.5340 -3.3482

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Energies

Energy Value Units
SCF Done: -1079.99749852 Eh
Zero-point correction 0.428074 Eh
Thermal correction to Energy 0.452844 Eh
Thermal correction to Enthalpy 0.453789 Eh
Thermal correction to Gibbs Free Energy 0.372086 Eh
Sum of electronic and zero-point Energies -1079.569424 Eh
Sum of electronic and thermal Energies -1079.544654 Eh
Sum of electronic and thermal Enthalpies -1079.543710 Eh
Sum of electronic and thermal Free Energies -1079.625413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1968 -0.2742 -2.7690 3.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9706 -141.8577 -144.5548 -4.5210 -3.5340 -3.3482

JOB |

Energies

Energy Value Units
SCF Done: -1079.99749852 Eh

Energy Value Units
HF -1079.9974985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1968 -0.2742 -2.7690 3.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9706 -141.8576 -144.5548 -4.5210 -3.5339 -3.3482

JOB |

Energies

Energy Value Units
SCF Done: -1079.99749852 Eh

Energy Value Units
HF -1079.9974985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1968 -0.2742 -2.7690 3.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9706 -141.8576 -144.5548 -4.5210 -3.5339 -3.3482

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1080.07095805 Eh

Energy Value Units
HF -1080.070958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2147 -0.2749 -2.7682 3.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6985 -141.8782 -144.4859 -4.5675 -3.7427 -3.3571

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