GENERAL INFO

Title: bitertanol_RR_CONF61_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432615
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: -1091.03354078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5508 0.4349 5.1999 5.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0833 -161.4439 -144.8082 -3.7562 -13.0851 0.1263

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Energies

Energy Value Units
SCF Done: -1091.03354078 Eh
Zero-point correction 0.399168 Eh
Thermal correction to Energy 0.421439 Eh
Thermal correction to Enthalpy 0.422383 Eh
Thermal correction to Gibbs Free Energy 0.346611 Eh
Sum of electronic and zero-point Energies -1090.634373 Eh
Sum of electronic and thermal Energies -1090.612102 Eh
Sum of electronic and thermal Enthalpies -1090.611158 Eh
Sum of electronic and thermal Free Energies -1090.686930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5508 0.4349 5.1999 5.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0833 -161.4439 -144.8082 -3.7562 -13.0851 0.1263

JOB |

Energies

Energy Value Units
SCF Done: -1091.03354078 Eh

Energy Value Units
HF -1091.0335408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5508 0.4349 5.1999 5.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0833 -161.4439 -144.8082 -3.7562 -13.0851 0.1263

JOB |

Energies

Energy Value Units
SCF Done: -1091.03354078 Eh

Energy Value Units
HF -1091.0335408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5508 0.4349 5.1999 5.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0833 -161.4439 -144.8082 -3.7562 -13.0851 0.1263

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1091.10650171 Eh

Energy Value Units
HF -1091.1065017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4762 0.3142 5.0454 5.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6104 -160.8108 -144.5462 -3.4370 -12.6637 0.1410

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