GENERAL INFO

Title: bitertanol_RS_CONF69_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432606
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23N3O2
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: -1091.03922375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8305 -3.7179 1.6844 4.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4914 -166.3149 -145.0592 -8.8465 3.4507 5.3995

JOB |

Energies

Energy Value Units
SCF Done: -1091.03922375 Eh
Zero-point correction 0.397717 Eh
Thermal correction to Energy 0.420739 Eh
Thermal correction to Enthalpy 0.421683 Eh
Thermal correction to Gibbs Free Energy 0.342683 Eh
Sum of electronic and zero-point Energies -1090.641507 Eh
Sum of electronic and thermal Energies -1090.618485 Eh
Sum of electronic and thermal Enthalpies -1090.617540 Eh
Sum of electronic and thermal Free Energies -1090.696541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8305 -3.7179 1.6844 4.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4914 -166.3149 -145.0592 -8.8465 3.4507 5.3995

JOB |

Energies

Energy Value Units
SCF Done: -1091.03922375 Eh

Energy Value Units
HF -1091.0392238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8305 -3.7179 1.6844 4.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4914 -166.3149 -145.0592 -8.8465 3.4507 5.3995

JOB |

Energies

Energy Value Units
SCF Done: -1091.03922375 Eh

Energy Value Units
HF -1091.0392238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8305 -3.7179 1.6844 4.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4914 -166.3149 -145.0592 -8.8465 3.4507 5.3995

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1091.11274912 Eh

Energy Value Units
HF -1091.1127491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8599 -3.7050 1.5419 4.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2438 -165.8202 -144.8306 -8.8255 3.1274 5.2238

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