GENERAL INFO

Title: Resmethrin_RR_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452891
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: -1079.99776704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5850 -1.0517 1.7593 2.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2330 -141.9498 -148.7322 -4.3023 0.7439 2.4121

JOB |

Energies

Energy Value Units
SCF Done: -1079.99776704 Eh
Zero-point correction 0.427809 Eh
Thermal correction to Energy 0.452629 Eh
Thermal correction to Enthalpy 0.453574 Eh
Thermal correction to Gibbs Free Energy 0.371708 Eh
Sum of electronic and zero-point Energies -1079.569958 Eh
Sum of electronic and thermal Energies -1079.545138 Eh
Sum of electronic and thermal Enthalpies -1079.544193 Eh
Sum of electronic and thermal Free Energies -1079.626059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5850 -1.0517 1.7593 2.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2330 -141.9498 -148.7322 -4.3024 0.7439 2.4121

JOB |

Energies

Energy Value Units
SCF Done: -1079.99776704 Eh

Energy Value Units
HF -1079.997767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5850 -1.0517 1.7593 2.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2330 -141.9498 -148.7322 -4.3023 0.7439 2.4121

JOB |

Energies

Energy Value Units
SCF Done: -1079.99776704 Eh

Energy Value Units
HF -1079.997767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5850 -1.0517 1.7593 2.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2330 -141.9498 -148.7322 -4.3023 0.7439 2.4121

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.07121078 Eh

Energy Value Units
HF -1080.0712108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6137 -1.0402 1.7993 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8133 -142.1601 -148.5385 -4.3198 0.9889 2.5860

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