GENERAL INFO

Title: Resmethrin_RR_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452894
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: -1079.98716257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5039 -1.2447 1.9311 2.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3673 -141.2917 -148.9931 -4.8333 0.9084 2.4379

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Energies

Energy Value Units
SCF Done: -1079.98716257 Eh
Zero-point correction 0.427547 Eh
Thermal correction to Energy 0.452282 Eh
Thermal correction to Enthalpy 0.453226 Eh
Thermal correction to Gibbs Free Energy 0.372242 Eh
Sum of electronic and zero-point Energies -1079.559615 Eh
Sum of electronic and thermal Energies -1079.534880 Eh
Sum of electronic and thermal Enthalpies -1079.533936 Eh
Sum of electronic and thermal Free Energies -1079.614920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5039 -1.2447 1.9311 2.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3673 -141.2917 -148.9931 -4.8333 0.9084 2.4379

JOB |

Energies

Energy Value Units
SCF Done: -1079.98716257 Eh

Energy Value Units
HF -1079.9871626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5039 -1.2447 1.9311 2.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3673 -141.2917 -148.9931 -4.8333 0.9084 2.4379

JOB |

Energies

Energy Value Units
SCF Done: -1079.98716257 Eh

Energy Value Units
HF -1079.9871626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5039 -1.2447 1.9311 2.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3673 -141.2917 -148.9931 -4.8333 0.9084 2.4379

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.06024002 Eh

Energy Value Units
HF -1080.06024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5362 -1.2311 1.9886 2.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9216 -141.4935 -148.7895 -4.8515 1.1471 2.6388

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