GENERAL INFO

Title: Resmethrin_RS_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452913
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: -1079.98560799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1083 -0.5405 1.6443 1.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1618 -139.2756 -145.1956 -0.3216 -8.3790 3.1627

JOB |

Energies

Energy Value Units
SCF Done: -1079.98560799 Eh
Zero-point correction 0.427446 Eh
Thermal correction to Energy 0.452319 Eh
Thermal correction to Enthalpy 0.453263 Eh
Thermal correction to Gibbs Free Energy 0.371092 Eh
Sum of electronic and zero-point Energies -1079.558162 Eh
Sum of electronic and thermal Energies -1079.533289 Eh
Sum of electronic and thermal Enthalpies -1079.532345 Eh
Sum of electronic and thermal Free Energies -1079.614516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1083 -0.5405 1.6443 1.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1618 -139.2756 -145.1956 -0.3216 -8.3790 3.1627

JOB |

Energies

Energy Value Units
SCF Done: -1079.98560799 Eh

Energy Value Units
HF -1079.985608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1083 -0.5405 1.6443 1.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1618 -139.2756 -145.1956 -0.3216 -8.3790 3.1627

JOB |

Energies

Energy Value Units
SCF Done: -1079.98560799 Eh

Energy Value Units
HF -1079.985608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1083 -0.5405 1.6443 1.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1618 -139.2756 -145.1956 -0.3216 -8.3790 3.1627

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.05861433 Eh

Energy Value Units
HF -1080.0586143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1586 -0.5070 1.7135 1.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7119 -139.1963 -145.1600 -0.0951 -8.4390 3.2173

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