GENERAL INFO

Title: bitertanol_RR_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432623
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: -1091.04061721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9118 -3.8460 1.6875 4.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1056 -157.1537 -144.6790 9.4881 -8.6142 10.5304

JOB |

Energies

Energy Value Units
SCF Done: -1091.04061721 Eh
Zero-point correction 0.398697 Eh
Thermal correction to Energy 0.421215 Eh
Thermal correction to Enthalpy 0.422159 Eh
Thermal correction to Gibbs Free Energy 0.345708 Eh
Sum of electronic and zero-point Energies -1090.641920 Eh
Sum of electronic and thermal Energies -1090.619403 Eh
Sum of electronic and thermal Enthalpies -1090.618458 Eh
Sum of electronic and thermal Free Energies -1090.694909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9118 -3.8460 1.6875 4.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1055 -157.1537 -144.6790 9.4881 -8.6142 10.5304

JOB |

Energies

Energy Value Units
SCF Done: -1091.04061721 Eh

Energy Value Units
HF -1091.0406172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9118 -3.8460 1.6875 4.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1056 -157.1537 -144.6790 9.4881 -8.6142 10.5304

JOB |

Energies

Energy Value Units
SCF Done: -1091.04061721 Eh

Energy Value Units
HF -1091.0406172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9118 -3.8460 1.6875 4.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1056 -157.1537 -144.6790 9.4881 -8.6142 10.5304

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1091.11389742 Eh

Energy Value Units
HF -1091.1138974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7851 -3.8384 1.5771 4.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2605 -156.7295 -144.4917 9.4213 -8.1989 10.2939

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