GENERAL INFO

Title: Resmethrin_RS_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452907
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: -1079.99595580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2378 -0.9983 -2.1477 2.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5141 -143.9808 -149.6012 3.3550 6.6037 -8.3938

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Energies

Energy Value Units
SCF Done: -1079.99595580 Eh
Zero-point correction 0.427917 Eh
Thermal correction to Energy 0.452831 Eh
Thermal correction to Enthalpy 0.453776 Eh
Thermal correction to Gibbs Free Energy 0.371401 Eh
Sum of electronic and zero-point Energies -1079.568039 Eh
Sum of electronic and thermal Energies -1079.543124 Eh
Sum of electronic and thermal Enthalpies -1079.542180 Eh
Sum of electronic and thermal Free Energies -1079.624555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2378 -0.9983 -2.1477 2.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5141 -143.9808 -149.6012 3.3550 6.6037 -8.3939

JOB |

Energies

Energy Value Units
SCF Done: -1079.99595580 Eh

Energy Value Units
HF -1079.9959558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2378 -0.9983 -2.1477 2.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5141 -143.9808 -149.6012 3.3550 6.6037 -8.3939

JOB |

Energies

Energy Value Units
SCF Done: -1079.99595580 Eh

Energy Value Units
HF -1079.9959558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2378 -0.9983 -2.1477 2.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5141 -143.9808 -149.6012 3.3550 6.6037 -8.3939

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1080.06939533 Eh

Energy Value Units
HF -1080.0693953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2734 -1.0022 -2.1910 2.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1559 -143.9112 -149.5598 3.5606 6.6472 -8.2914

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