GENERAL INFO

Title: Resmethrin_RR_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452896
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: -1079.98716253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5037 -1.2440 1.9310 2.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3642 -141.2888 -148.9950 -4.8313 0.9092 2.4350

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Energies

Energy Value Units
SCF Done: -1079.98716253 Eh
Zero-point correction 0.427548 Eh
Thermal correction to Energy 0.452283 Eh
Thermal correction to Enthalpy 0.453227 Eh
Thermal correction to Gibbs Free Energy 0.372240 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 -1079.614923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5037 -1.2440 1.9310 2.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3642 -141.2888 -148.9950 -4.8313 0.9092 2.4350

JOB |

Energies

Energy Value Units
SCF Done: -1079.98716253 Eh

Energy Value Units
HF -1079.9871625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5037 -1.2440 1.9310 2.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3642 -141.2889 -148.9950 -4.8313 0.9092 2.4350

JOB |

Energies

Energy Value Units
SCF Done: -1079.98716253 Eh

Energy Value Units
HF -1079.9871625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5037 -1.2440 1.9310 2.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3642 -141.2889 -148.9950 -4.8313 0.9092 2.4350

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1080.06024041 Eh

Energy Value Units
HF -1080.0602404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5361 -1.2305 1.9886 2.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9186 -141.4907 -148.7914 -4.8495 1.1478 2.6361

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