GENERAL INFO

Title: mandestrobin_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233712
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

JOB |

Energies

Energy Value Units
SCF Done: -1018.65382296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9192 3.5765 -5.2276 6.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5817 -126.8656 -143.0658 -2.0257 -6.9869 -0.1866

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Energies

Energy Value Units
SCF Done: -1018.65382296 Eh
Zero-point correction 0.383730 Eh
Thermal correction to Energy 0.407292 Eh
Thermal correction to Enthalpy 0.408236 Eh
Thermal correction to Gibbs Free Energy 0.328577 Eh
Sum of electronic and zero-point Energies -1018.270093 Eh
Sum of electronic and thermal Energies -1018.246531 Eh
Sum of electronic and thermal Enthalpies -1018.245587 Eh
Sum of electronic and thermal Free Energies -1018.325246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9192 3.5765 -5.2276 6.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5817 -126.8656 -143.0658 -2.0257 -6.9869 -0.1866

JOB |

Energies

Energy Value Units
SCF Done: -1018.65382296 Eh

Energy Value Units
HF -1018.653823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9192 3.5765 -5.2276 6.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5817 -126.8656 -143.0658 -2.0257 -6.9869 -0.1866

JOB |

Energies

Energy Value Units
SCF Done: -1018.65382296 Eh

Energy Value Units
HF -1018.653823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9192 3.5765 -5.2276 6.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5817 -126.8656 -143.0658 -2.0257 -6.9869 -0.1866

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1018.72231552 Eh

Energy Value Units
HF -1018.7223155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8672 3.5240 -5.1571 6.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4063 -126.6551 -143.0115 -2.0073 -6.8645 -0.1871

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