GENERAL INFO

Title: Resmethrin_RR_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452897
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: -1079.98716279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5057 -1.2458 1.9312 2.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3782 -141.2973 -148.9869 -4.8417 0.9086 2.4418

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Energies

Energy Value Units
SCF Done: -1079.98716279 Eh
Zero-point correction 0.427546 Eh
Thermal correction to Energy 0.452280 Eh
Thermal correction to Enthalpy 0.453224 Eh
Thermal correction to Gibbs Free Energy 0.372244 Eh
Sum of electronic and zero-point Energies -1079.559617 Eh
Sum of electronic and thermal Energies -1079.534883 Eh
Sum of electronic and thermal Enthalpies -1079.533939 Eh
Sum of electronic and thermal Free Energies -1079.614919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5057 -1.2458 1.9312 2.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3782 -141.2973 -148.9869 -4.8417 0.9086 2.4418

JOB |

Energies

Energy Value Units
SCF Done: -1079.98716279 Eh

Energy Value Units
HF -1079.9871628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5057 -1.2458 1.9312 2.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3781 -141.2973 -148.9869 -4.8417 0.9086 2.4418

JOB |

Energies

Energy Value Units
SCF Done: -1079.98716279 Eh

Energy Value Units
HF -1079.9871628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5057 -1.2458 1.9312 2.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3781 -141.2973 -148.9869 -4.8417 0.9086 2.4418

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.06023865 Eh

Energy Value Units
HF -1080.0602386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5381 -1.2322 1.9886 2.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9323 -141.4990 -148.7834 -4.8598 1.1475 2.6424

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