GENERAL INFO

Title: bitertanol_RS_CONF76_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432605
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: -1091.03919110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1502 -1.0900 4.2025 4.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2911 -159.4699 -145.2121 0.5301 11.1669 0.9021

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Energies

Energy Value Units
SCF Done: -1091.03919110 Eh
Zero-point correction 0.398530 Eh
Thermal correction to Energy 0.420945 Eh
Thermal correction to Enthalpy 0.421890 Eh
Thermal correction to Gibbs Free Energy 0.345399 Eh
Sum of electronic and zero-point Energies -1090.640661 Eh
Sum of electronic and thermal Energies -1090.618246 Eh
Sum of electronic and thermal Enthalpies -1090.617301 Eh
Sum of electronic and thermal Free Energies -1090.693792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1502 -1.0900 4.2025 4.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2910 -159.4699 -145.2121 0.5301 11.1669 0.9021

JOB |

Energies

Energy Value Units
SCF Done: -1091.03919110 Eh

Energy Value Units
HF -1091.0391911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1502 -1.0900 4.2025 4.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2911 -159.4699 -145.2121 0.5301 11.1669 0.9021

JOB |

Energies

Energy Value Units
SCF Done: -1091.03919110 Eh

Energy Value Units
HF -1091.0391911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1502 -1.0900 4.2025 4.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2911 -159.4699 -145.2121 0.5301 11.1669 0.9021

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1091.11275150 Eh

Energy Value Units
HF -1091.1127515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0467 -1.1332 4.0526 4.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4833 -159.0454 -144.9511 0.2988 10.7949 0.8347

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