GENERAL INFO

Title: Resmethrin_RR_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452892
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: -1079.99776712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5854 -1.0519 1.7593 2.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2361 -141.9522 -148.7326 -4.3042 0.7452 2.4125

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Energies

Energy Value Units
SCF Done: -1079.99776712 Eh
Zero-point correction 0.427810 Eh
Thermal correction to Energy 0.452630 Eh
Thermal correction to Enthalpy 0.453574 Eh
Thermal correction to Gibbs Free Energy 0.371702 Eh
Sum of electronic and zero-point Energies -1079.569957 Eh
Sum of electronic and thermal Energies -1079.545137 Eh
Sum of electronic and thermal Enthalpies -1079.544193 Eh
Sum of electronic and thermal Free Energies -1079.626065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5854 -1.0519 1.7593 2.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2361 -141.9522 -148.7326 -4.3042 0.7452 2.4125

JOB |

Energies

Energy Value Units
SCF Done: -1079.99776712 Eh

Energy Value Units
HF -1079.9977671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5854 -1.0519 1.7593 2.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2361 -141.9522 -148.7326 -4.3042 0.7452 2.4125

JOB |

Energies

Energy Value Units
SCF Done: -1079.99776712 Eh

Energy Value Units
HF -1079.9977671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5854 -1.0519 1.7593 2.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2361 -141.9522 -148.7326 -4.3042 0.7452 2.4125

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1080.07121091 Eh

Energy Value Units
HF -1080.0712109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6141 -1.0404 1.7993 2.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8165 -142.1624 -148.5389 -4.3217 0.9902 2.5864

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