GENERAL INFO

Title: Resmethrin_RS_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452906
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

JOB |

Energies

Energy Value Units
SCF Done: -1079.99599619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1014 -0.3314 1.4694 1.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3588 -140.3104 -145.3823 -0.8511 -7.2410 2.7565

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Energies

Energy Value Units
SCF Done: -1079.99599619 Eh
Zero-point correction 0.427772 Eh
Thermal correction to Energy 0.452695 Eh
Thermal correction to Enthalpy 0.453639 Eh
Thermal correction to Gibbs Free Energy 0.371351 Eh
Sum of electronic and zero-point Energies -1079.568224 Eh
Sum of electronic and thermal Energies -1079.543301 Eh
Sum of electronic and thermal Enthalpies -1079.542357 Eh
Sum of electronic and thermal Free Energies -1079.624645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1014 -0.3314 1.4694 1.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3588 -140.3104 -145.3823 -0.8511 -7.2410 2.7565

JOB |

Energies

Energy Value Units
SCF Done: -1079.99599619 Eh

Energy Value Units
HF -1079.9959962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1014 -0.3314 1.4694 1.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3588 -140.3104 -145.3823 -0.8511 -7.2410 2.7565

JOB |

Energies

Energy Value Units
SCF Done: -1079.99599619 Eh

Energy Value Units
HF -1079.9959962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1014 -0.3314 1.4694 1.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3588 -140.3104 -145.3823 -0.8511 -7.2410 2.7565

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1080.06935315 Eh

Energy Value Units
HF -1080.0693532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1482 -0.3006 1.5280 1.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9302 -140.2762 -145.3611 -0.6340 -7.2949 2.7933

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