GENERAL INFO

Title: mandestrobin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233716
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H23NO3
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1018.65303429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4170 -0.0796 -3.8763 5.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9492 -128.6267 -137.2110 -2.6603 -8.2431 -9.7953

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Energies

Energy Value Units
SCF Done: -1018.65303429 Eh
Zero-point correction 0.383791 Eh
Thermal correction to Energy 0.407211 Eh
Thermal correction to Enthalpy 0.408155 Eh
Thermal correction to Gibbs Free Energy 0.329565 Eh
Sum of electronic and zero-point Energies -1018.269243 Eh
Sum of electronic and thermal Energies -1018.245823 Eh
Sum of electronic and thermal Enthalpies -1018.244879 Eh
Sum of electronic and thermal Free Energies -1018.323470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4170 -0.0796 -3.8763 5.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9492 -128.6267 -137.2110 -2.6603 -8.2431 -9.7953

JOB |

Energies

Energy Value Units
SCF Done: -1018.65303429 Eh

Energy Value Units
HF -1018.6530343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4170 -0.0796 -3.8763 5.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9492 -128.6267 -137.2110 -2.6603 -8.2431 -9.7953

JOB |

Energies

Energy Value Units
SCF Done: -1018.65303429 Eh

Energy Value Units
HF -1018.6530343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4170 -0.0796 -3.8763 5.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9492 -128.6267 -137.2110 -2.6603 -8.2431 -9.7953

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1018.72157045 Eh

Energy Value Units
HF -1018.7215704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3819 -0.0791 -3.9844 5.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5687 -128.6686 -136.8585 -2.3371 -8.1962 -9.8084

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