GENERAL INFO

Title: Resmethrin_RS_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452911
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1079.98456692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3936 0.0163 -2.0657 2.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0179 -138.7819 -147.6269 3.5276 -2.8292 2.7013

JOB |

Energies

Energy Value Units
SCF Done: -1079.98456692 Eh
Zero-point correction 0.427157 Eh
Thermal correction to Energy 0.452225 Eh
Thermal correction to Enthalpy 0.453169 Eh
Thermal correction to Gibbs Free Energy 0.369810 Eh
Sum of electronic and zero-point Energies -1079.557410 Eh
Sum of electronic and thermal Energies -1079.532342 Eh
Sum of electronic and thermal Enthalpies -1079.531398 Eh
Sum of electronic and thermal Free Energies -1079.614757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3936 0.0163 -2.0657 2.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0179 -138.7819 -147.6269 3.5276 -2.8292 2.7013

JOB |

Energies

Energy Value Units
SCF Done: -1079.98456692 Eh

Energy Value Units
HF -1079.9845669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3936 0.0163 -2.0657 2.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0179 -138.7819 -147.6269 3.5276 -2.8292 2.7013

JOB |

Energies

Energy Value Units
SCF Done: -1079.98456692 Eh

Energy Value Units
HF -1079.9845669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3936 0.0163 -2.0657 2.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0179 -138.7819 -147.6269 3.5276 -2.8292 2.7013

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.05773509 Eh

Energy Value Units
HF -1080.0577351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3723 0.0755 -2.1406 2.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6151 -138.6451 -147.5558 3.3170 -2.8612 2.5270

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