GENERAL INFO

Title: terbacil_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245410
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H13ClN2O2
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: -1071.21882250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6296 4.5476 2.0442 5.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4176 -98.9116 -91.5696 18.4815 -1.4949 -0.2550

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Energies

Energy Value Units
SCF Done: -1071.21882250 Eh
Zero-point correction 0.215684 Eh
Thermal correction to Energy 0.230297 Eh
Thermal correction to Enthalpy 0.231241 Eh
Thermal correction to Gibbs Free Energy 0.173603 Eh
Sum of electronic and zero-point Energies -1071.003138 Eh
Sum of electronic and thermal Energies -1070.988526 Eh
Sum of electronic and thermal Enthalpies -1070.987581 Eh
Sum of electronic and thermal Free Energies -1071.045220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6296 4.5476 2.0442 5.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4176 -98.9116 -91.5696 18.4815 -1.4949 -0.2550

JOB |

Energies

Energy Value Units
SCF Done: -1071.21882250 Eh

Energy Value Units
HF -1071.2188225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6296 4.5476 2.0442 5.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4176 -98.9116 -91.5696 18.4815 -1.4949 -0.2550

JOB |

Energies

Energy Value Units
SCF Done: -1071.21882250 Eh

Energy Value Units
HF -1071.2188225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6296 4.5476 2.0442 5.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4176 -98.9116 -91.5696 18.4815 -1.4949 -0.2550

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1071.26487368 Eh

Energy Value Units
HF -1071.2648737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5554 4.5294 2.0212 5.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7096 -98.6793 -91.1832 18.3833 -1.4616 -0.2163

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