GENERAL INFO

Title: Resmethrin_RS_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452909
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: -1079.98715331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2279 -0.4131 -3.1618 3.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9405 -140.7340 -144.1382 -5.5541 -3.6749 -3.8357

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Energies

Energy Value Units
SCF Done: -1079.98715331 Eh
Zero-point correction 0.427783 Eh
Thermal correction to Energy 0.452512 Eh
Thermal correction to Enthalpy 0.453457 Eh
Thermal correction to Gibbs Free Energy 0.372423 Eh
Sum of electronic and zero-point Energies -1079.559371 Eh
Sum of electronic and thermal Energies -1079.534641 Eh
Sum of electronic and thermal Enthalpies -1079.533697 Eh
Sum of electronic and thermal Free Energies -1079.614730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2279 -0.4131 -3.1618 3.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9405 -140.7340 -144.1382 -5.5541 -3.6749 -3.8357

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Energies

Energy Value Units
SCF Done: -1079.98715331 Eh

Energy Value Units
HF -1079.9871533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2279 -0.4131 -3.1618 3.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9405 -140.7340 -144.1382 -5.5541 -3.6749 -3.8357

JOB |

Energies

Energy Value Units
SCF Done: -1079.98715331 Eh

Energy Value Units
HF -1079.9871533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2279 -0.4131 -3.1618 3.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9405 -140.7340 -144.1382 -5.5541 -3.6749 -3.8357

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1080.06026939 Eh

Energy Value Units
HF -1080.0602694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2508 -0.4135 -3.1645 3.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6768 -140.7339 -144.0386 -5.5964 -3.9172 -3.8508

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