GENERAL INFO

Title: bitertanol_RS_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432609
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: -1091.04110524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6226 -4.8121 1.2092 5.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7311 -155.9077 -150.7267 -11.8849 5.9026 11.1490

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Energies

Energy Value Units
SCF Done: -1091.04110524 Eh
Zero-point correction 0.398144 Eh
Thermal correction to Energy 0.420915 Eh
Thermal correction to Enthalpy 0.421859 Eh
Thermal correction to Gibbs Free Energy 0.344023 Eh
Sum of electronic and zero-point Energies -1090.642961 Eh
Sum of electronic and thermal Energies -1090.620191 Eh
Sum of electronic and thermal Enthalpies -1090.619247 Eh
Sum of electronic and thermal Free Energies -1090.697082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6226 -4.8121 1.2092 5.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7311 -155.9077 -150.7267 -11.8849 5.9026 11.1490

JOB |

Energies

Energy Value Units
SCF Done: -1091.04110524 Eh

Energy Value Units
HF -1091.0411052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6226 -4.8121 1.2092 5.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7311 -155.9077 -150.7267 -11.8849 5.9026 11.1490

JOB |

Energies

Energy Value Units
SCF Done: -1091.04110524 Eh

Energy Value Units
HF -1091.0411052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6226 -4.8121 1.2092 5.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7311 -155.9077 -150.7267 -11.8849 5.9026 11.1490

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1091.11452048 Eh

Energy Value Units
HF -1091.1145205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4798 -4.7625 1.0980 5.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6115 -155.7698 -150.2994 -11.7181 5.5579 10.8019

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