GENERAL INFO

Title: Resmethrin_RS_CONF86_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452908
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: -1079.99507108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7733 -2.1564 -1.4371 3.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7398 -147.6438 -140.4549 14.4696 5.5268 0.1659

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Energies

Energy Value Units
SCF Done: -1079.99507108 Eh
Zero-point correction 0.427708 Eh
Thermal correction to Energy 0.452669 Eh
Thermal correction to Enthalpy 0.453614 Eh
Thermal correction to Gibbs Free Energy 0.370908 Eh
Sum of electronic and zero-point Energies -1079.567364 Eh
Sum of electronic and thermal Energies -1079.542402 Eh
Sum of electronic and thermal Enthalpies -1079.541457 Eh
Sum of electronic and thermal Free Energies -1079.624163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7733 -2.1564 -1.4371 3.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7398 -147.6438 -140.4549 14.4696 5.5268 0.1659

JOB |

Energies

Energy Value Units
SCF Done: -1079.99507108 Eh

Energy Value Units
HF -1079.9950711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7733 -2.1564 -1.4370 3.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7398 -147.6438 -140.4549 14.4696 5.5268 0.1659

JOB |

Energies

Energy Value Units
SCF Done: -1079.99507108 Eh

Energy Value Units
HF -1079.9950711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7733 -2.1564 -1.4370 3.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7398 -147.6438 -140.4549 14.4696 5.5268 0.1659

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1080.06863168 Eh

Energy Value Units
HF -1080.0686317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8535 -2.1641 -1.4212 3.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3523 -147.5719 -140.4575 14.6539 5.4278 0.0837

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