GENERAL INFO

Title: Resmethrin_RS_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452912
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

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Energies

Energy Value Units
SCF Done: -1079.98715325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2254 -0.4129 -3.1629 3.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9390 -140.7308 -144.1369 -5.5471 -3.6734 -3.8317

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Energies

Energy Value Units
SCF Done: -1079.98715325 Eh
Zero-point correction 0.427782 Eh
Thermal correction to Energy 0.452512 Eh
Thermal correction to Enthalpy 0.453456 Eh
Thermal correction to Gibbs Free Energy 0.372421 Eh
Sum of electronic and zero-point Energies -1079.559371 Eh
Sum of electronic and thermal Energies -1079.534642 Eh
Sum of electronic and thermal Enthalpies -1079.533697 Eh
Sum of electronic and thermal Free Energies -1079.614732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2254 -0.4129 -3.1629 3.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9390 -140.7308 -144.1369 -5.5471 -3.6734 -3.8317

JOB |

Energies

Energy Value Units
SCF Done: -1079.98715325 Eh

Energy Value Units
HF -1079.9871532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2254 -0.4129 -3.1629 3.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9390 -140.7308 -144.1369 -5.5471 -3.6734 -3.8317

JOB |

Energies

Energy Value Units
SCF Done: -1079.98715325 Eh

Energy Value Units
HF -1079.9871532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2254 -0.4129 -3.1629 3.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9390 -140.7308 -144.1369 -5.5471 -3.6734 -3.8317

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1080.06026857 Eh

Energy Value Units
HF -1080.0602686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2483 -0.4132 -3.1656 3.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6751 -140.7308 -144.0375 -5.5895 -3.9158 -3.8469

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