GENERAL INFO

Title: terbacil_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245407
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: -1071.21881805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6217 4.5600 -2.0574 5.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4601 -98.8571 -91.5862 -18.4845 -1.5015 0.2929

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Energies

Energy Value Units
SCF Done: -1071.21881805 Eh
Zero-point correction 0.215608 Eh
Thermal correction to Energy 0.230264 Eh
Thermal correction to Enthalpy 0.231208 Eh
Thermal correction to Gibbs Free Energy 0.172923 Eh
Sum of electronic and zero-point Energies -1071.003210 Eh
Sum of electronic and thermal Energies -1070.988555 Eh
Sum of electronic and thermal Enthalpies -1070.987610 Eh
Sum of electronic and thermal Free Energies -1071.045895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6217 4.5600 -2.0574 5.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4601 -98.8571 -91.5862 -18.4845 -1.5015 0.2929

JOB |

Energies

Energy Value Units
SCF Done: -1071.21881805 Eh

Energy Value Units
HF -1071.2188181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6217 4.5600 -2.0574 5.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4601 -98.8571 -91.5862 -18.4845 -1.5015 0.2929

JOB |

Energies

Energy Value Units
SCF Done: -1071.21881805 Eh

Energy Value Units
HF -1071.2188181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6217 4.5600 -2.0574 5.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4601 -98.8571 -91.5862 -18.4845 -1.5015 0.2929

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1071.26487067 Eh

Energy Value Units
HF -1071.2648707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5476 4.5420 -2.0340 5.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7538 -98.6245 -91.1997 -18.3880 -1.4680 0.2552

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