GENERAL INFO

Title: Resmethrin_RR_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452895
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: -1079.98583201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7147 1.7352 -2.9636 3.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6611 -147.4054 -143.6301 -10.0130 -1.5209 5.0445

JOB |

Energies

Energy Value Units
SCF Done: -1079.98583201 Eh
Zero-point correction 0.427618 Eh
Thermal correction to Energy 0.452575 Eh
Thermal correction to Enthalpy 0.453519 Eh
Thermal correction to Gibbs Free Energy 0.370470 Eh
Sum of electronic and zero-point Energies -1079.558214 Eh
Sum of electronic and thermal Energies -1079.533257 Eh
Sum of electronic and thermal Enthalpies -1079.532313 Eh
Sum of electronic and thermal Free Energies -1079.615362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7147 1.7352 -2.9636 3.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6611 -147.4054 -143.6301 -10.0130 -1.5209 5.0445

JOB |

Energies

Energy Value Units
SCF Done: -1079.98583201 Eh

Energy Value Units
HF -1079.985832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7147 1.7352 -2.9636 3.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6611 -147.4054 -143.6301 -10.0130 -1.5209 5.0445

JOB |

Energies

Energy Value Units
SCF Done: -1079.98583201 Eh

Energy Value Units
HF -1079.985832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7147 1.7352 -2.9636 3.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6611 -147.4054 -143.6301 -10.0130 -1.5209 5.0445

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.05915113 Eh

Energy Value Units
HF -1080.0591511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7584 1.7202 -2.9566 3.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3113 -147.3785 -143.5066 -9.7335 -1.3716 5.2163

Report data Creative Commons License
This HTML file Creative Commons License