GENERAL INFO

Title: Resmethrin_RS_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452910
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: -1079.98456661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3941 0.0196 -2.0612 2.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0037 -138.7724 -147.6333 3.5212 -2.8297 2.6915

JOB |

Energies

Energy Value Units
SCF Done: -1079.98456661 Eh
Zero-point correction 0.427168 Eh
Thermal correction to Energy 0.452231 Eh
Thermal correction to Enthalpy 0.453175 Eh
Thermal correction to Gibbs Free Energy 0.369861 Eh
Sum of electronic and zero-point Energies -1079.557398 Eh
Sum of electronic and thermal Energies -1079.532335 Eh
Sum of electronic and thermal Enthalpies -1079.531391 Eh
Sum of electronic and thermal Free Energies -1079.614706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3941 0.0196 -2.0612 2.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0037 -138.7724 -147.6333 3.5212 -2.8297 2.6915

JOB |

Energies

Energy Value Units
SCF Done: -1079.98456661 Eh

Energy Value Units
HF -1079.9845666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3941 0.0196 -2.0612 2.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0037 -138.7724 -147.6333 3.5212 -2.8297 2.6915

JOB |

Energies

Energy Value Units
SCF Done: -1079.98456661 Eh

Energy Value Units
HF -1079.9845666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3941 0.0196 -2.0612 2.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0037 -138.7724 -147.6333 3.5212 -2.8297 2.6915

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.05773565 Eh

Energy Value Units
HF -1080.0577356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3727 0.0787 -2.1361 2.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6014 -138.6356 -147.5618 3.3106 -2.8618 2.5176

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