GENERAL INFO

Title: mandestrobin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233711
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1018.64677761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1582 -0.3305 -4.3828 5.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7856 -127.0299 -138.2831 -3.7813 -9.7039 -10.4166

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Energies

Energy Value Units
SCF Done: -1018.64677761 Eh
Zero-point correction 0.383940 Eh
Thermal correction to Energy 0.407257 Eh
Thermal correction to Enthalpy 0.408201 Eh
Thermal correction to Gibbs Free Energy 0.330084 Eh
Sum of electronic and zero-point Energies -1018.262838 Eh
Sum of electronic and thermal Energies -1018.239521 Eh
Sum of electronic and thermal Enthalpies -1018.238577 Eh
Sum of electronic and thermal Free Energies -1018.316693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1582 -0.3305 -4.3828 5.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7856 -127.0299 -138.2831 -3.7813 -9.7039 -10.4166

JOB |

Energies

Energy Value Units
SCF Done: -1018.64677761 Eh

Energy Value Units
HF -1018.6467776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1582 -0.3305 -4.3828 5.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7856 -127.0299 -138.2831 -3.7813 -9.7039 -10.4166

JOB |

Energies

Energy Value Units
SCF Done: -1018.64677761 Eh

Energy Value Units
HF -1018.6467776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1582 -0.3305 -4.3828 5.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7856 -127.0299 -138.2831 -3.7813 -9.7039 -10.4166

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1018.71495780 Eh

Energy Value Units
HF -1018.7149578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1277 -0.3258 -4.5172 5.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3072 -127.0770 -137.8816 -3.4432 -9.6409 -10.4390

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