GENERAL INFO

Title: Resmethrin_RR_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452889
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: -1079.99776715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5872 -1.0523 1.7595 2.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2542 -141.9590 -148.7194 -4.3117 0.7468 2.4194

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Energies

Energy Value Units
SCF Done: -1079.99776716 Eh
Zero-point correction 0.427809 Eh
Thermal correction to Energy 0.452630 Eh
Thermal correction to Enthalpy 0.453574 Eh
Thermal correction to Gibbs Free Energy 0.371684 Eh
Sum of electronic and zero-point Energies -1079.569959 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 -1079.626083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5872 -1.0523 1.7595 2.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2542 -141.9590 -148.7194 -4.3117 0.7468 2.4194

JOB |

Energies

Energy Value Units
SCF Done: -1079.99776715 Eh

Energy Value Units
HF -1079.9977672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5872 -1.0523 1.7595 2.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2542 -141.9590 -148.7194 -4.3117 0.7468 2.4194

JOB |

Energies

Energy Value Units
SCF Done: -1079.99776715 Eh

Energy Value Units
HF -1079.9977672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5872 -1.0523 1.7595 2.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2542 -141.9590 -148.7194 -4.3117 0.7468 2.4194

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1080.07121075 Eh

Energy Value Units
HF -1080.0712107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6159 -1.0408 1.7994 2.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8343 -142.1690 -148.5259 -4.3291 0.9920 2.5929

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