GENERAL INFO

Title: bitertanol_RR_CONF59_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432620
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: -1091.03947914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6918 0.0563 4.5465 4.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4621 -160.5300 -145.4090 -2.9433 -11.8434 -0.4573

JOB |

Energies

Energy Value Units
SCF Done: -1091.03947914 Eh
Zero-point correction 0.399147 Eh
Thermal correction to Energy 0.421385 Eh
Thermal correction to Enthalpy 0.422329 Eh
Thermal correction to Gibbs Free Energy 0.346730 Eh
Sum of electronic and zero-point Energies -1090.640333 Eh
Sum of electronic and thermal Energies -1090.618094 Eh
Sum of electronic and thermal Enthalpies -1090.617150 Eh
Sum of electronic and thermal Free Energies -1090.692749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6918 0.0563 4.5465 4.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4621 -160.5300 -145.4090 -2.9433 -11.8434 -0.4573

JOB |

Energies

Energy Value Units
SCF Done: -1091.03947914 Eh

Energy Value Units
HF -1091.0394791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6918 0.0563 4.5465 4.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4621 -160.5300 -145.4090 -2.9433 -11.8434 -0.4573

JOB |

Energies

Energy Value Units
SCF Done: -1091.03947914 Eh

Energy Value Units
HF -1091.0394791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6918 0.0563 4.5465 4.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4621 -160.5300 -145.4090 -2.9433 -11.8434 -0.4573

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1091.11300153 Eh

Energy Value Units
HF -1091.1130015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6104 -0.0426 4.3868 4.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9451 -159.9222 -145.1339 -2.6479 -11.4195 -0.4438

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