GENERAL INFO

Title: bitertanol_RS_CONF61_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432603
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: -1091.03115838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6129 -4.0165 2.2697 4.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2492 -158.0542 -153.5334 -9.3534 3.8001 9.4781

JOB |

Energies

Energy Value Units
SCF Done: -1091.03115838 Eh
Zero-point correction 0.398051 Eh
Thermal correction to Energy 0.420954 Eh
Thermal correction to Enthalpy 0.421898 Eh
Thermal correction to Gibbs Free Energy 0.343475 Eh
Sum of electronic and zero-point Energies -1090.633108 Eh
Sum of electronic and thermal Energies -1090.610204 Eh
Sum of electronic and thermal Enthalpies -1090.609260 Eh
Sum of electronic and thermal Free Energies -1090.687683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6129 -4.0165 2.2697 4.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2492 -158.0542 -153.5334 -9.3534 3.8001 9.4781

JOB |

Energies

Energy Value Units
SCF Done: -1091.03115838 Eh

Energy Value Units
HF -1091.0311584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6129 -4.0165 2.2697 4.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2492 -158.0542 -153.5334 -9.3534 3.8001 9.4781

JOB |

Energies

Energy Value Units
SCF Done: -1091.03115838 Eh

Energy Value Units
HF -1091.0311584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6129 -4.0165 2.2697 4.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2492 -158.0542 -153.5334 -9.3534 3.8001 9.4781

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1091.10427379 Eh

Energy Value Units
HF -1091.1042738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6495 -4.0061 2.1147 4.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9758 -157.8742 -153.0089 -9.3311 3.4957 9.2083

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