GENERAL INFO

Title: bitertanol_RR_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432617
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1091.03184656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0186 -3.9606 1.8461 4.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1978 -159.0086 -143.0540 9.6018 -9.5408 9.1649

JOB |

Energies

Energy Value Units
SCF Done: -1091.03184656 Eh
Zero-point correction 0.398453 Eh
Thermal correction to Energy 0.421035 Eh
Thermal correction to Enthalpy 0.421979 Eh
Thermal correction to Gibbs Free Energy 0.345036 Eh
Sum of electronic and zero-point Energies -1090.633394 Eh
Sum of electronic and thermal Energies -1090.610811 Eh
Sum of electronic and thermal Enthalpies -1090.609867 Eh
Sum of electronic and thermal Free Energies -1090.686811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0186 -3.9606 1.8461 4.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1978 -159.0086 -143.0540 9.6018 -9.5408 9.1649

JOB |

Energies

Energy Value Units
SCF Done: -1091.03184656 Eh

Energy Value Units
HF -1091.0318466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0186 -3.9606 1.8461 4.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1978 -159.0086 -143.0540 9.6018 -9.5408 9.1649

JOB |

Energies

Energy Value Units
SCF Done: -1091.03184656 Eh

Energy Value Units
HF -1091.0318466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0186 -3.9606 1.8461 4.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1978 -159.0086 -143.0540 9.6018 -9.5408 9.1649

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1091.10480120 Eh

Energy Value Units
HF -1091.1048012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8933 -3.9699 1.7290 4.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3511 -158.5382 -142.8966 9.5438 -9.1008 8.9859

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