GENERAL INFO

Title: ethirimol_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380996
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H19N3O
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: -670.378339383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3900 3.4129 0.8380 7.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2515 -106.1768 -94.4894 -9.6249 0.3087 -3.3884

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Energies

Energy Value Units
SCF Done: -670.378339383 Eh
Zero-point correction 0.294695 Eh
Thermal correction to Energy 0.311389 Eh
Thermal correction to Enthalpy 0.312333 Eh
Thermal correction to Gibbs Free Energy 0.249305 Eh
Sum of electronic and zero-point Energies -670.083644 Eh
Sum of electronic and thermal Energies -670.066950 Eh
Sum of electronic and thermal Enthalpies -670.066006 Eh
Sum of electronic and thermal Free Energies -670.129035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3900 3.4129 0.8380 7.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2515 -106.1768 -94.4894 -9.6249 0.3087 -3.3884

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Energies

Energy Value Units
SCF Done: -670.378339383 Eh

Energy Value Units
HF -670.3783394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3900 3.4129 0.8380 7.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2515 -106.1768 -94.4894 -9.6249 0.3087 -3.3884

JOB |

Energies

Energy Value Units
SCF Done: -670.378339383 Eh

Energy Value Units
HF -670.3783394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3900 3.4129 0.8380 7.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2515 -106.1768 -94.4894 -9.6249 0.3087 -3.3884

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -670.422533684 Eh

Energy Value Units
HF -670.4225337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3945 3.4161 0.8563 7.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3922 -105.8842 -94.1313 -9.3832 0.3185 -3.3446

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