GENERAL INFO

Title: Resmethrin_RS_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452905
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: -1079.99749863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1983 -0.2747 -2.7691 3.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9733 -141.8601 -144.5546 -4.5239 -3.5369 -3.3501

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Energies

Energy Value Units
SCF Done: -1079.99749863 Eh
Zero-point correction 0.428070 Eh
Thermal correction to Energy 0.452844 Eh
Thermal correction to Enthalpy 0.453788 Eh
Thermal correction to Gibbs Free Energy 0.372059 Eh
Sum of electronic and zero-point Energies -1079.569429 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 -1079.625440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1983 -0.2747 -2.7691 3.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9733 -141.8602 -144.5546 -4.5239 -3.5369 -3.3500

JOB |

Energies

Energy Value Units
SCF Done: -1079.99749863 Eh

Energy Value Units
HF -1079.9974986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1983 -0.2747 -2.7692 3.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9733 -141.8601 -144.5546 -4.5239 -3.5369 -3.3501

JOB |

Energies

Energy Value Units
SCF Done: -1079.99749863 Eh

Energy Value Units
HF -1079.9974986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1983 -0.2747 -2.7692 3.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9733 -141.8601 -144.5546 -4.5239 -3.5369 -3.3501

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1080.07095869 Eh

Energy Value Units
HF -1080.0709587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2162 -0.2754 -2.7683 3.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7011 -141.8805 -144.4856 -4.5704 -3.7454 -3.3589

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