GENERAL INFO

Title: bromacil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403224
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H13BrN2O2
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

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Energies

Energy Value Units
SCF Done: -3185.15529280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0165 5.2356 0.9433 5.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2980 -95.7640 -96.4507 18.0041 1.6387 0.6230

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Energies

Energy Value Units
SCF Done: -3185.15529280 Eh
Zero-point correction 0.216181 Eh
Thermal correction to Energy 0.231102 Eh
Thermal correction to Enthalpy 0.232046 Eh
Thermal correction to Gibbs Free Energy 0.172900 Eh
Sum of electronic and zero-point Energies -3184.939112 Eh
Sum of electronic and thermal Energies -3184.924191 Eh
Sum of electronic and thermal Enthalpies -3184.923247 Eh
Sum of electronic and thermal Free Energies -3184.982393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0165 5.2356 0.9433 5.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2980 -95.7640 -96.4507 18.0041 1.6387 0.6230

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Energies

Energy Value Units
SCF Done: -3185.15529280 Eh

Energy Value Units
HF -3185.1552928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0165 5.2356 0.9433 5.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2980 -95.7640 -96.4507 18.0041 1.6387 0.6230

JOB |

Energies

Energy Value Units
SCF Done: -3185.15529280 Eh

Energy Value Units
HF -3185.1552928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0165 5.2356 0.9433 5.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2980 -95.7640 -96.4507 18.0041 1.6387 0.6230

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3185.19955215 Eh

Energy Value Units
HF -3185.1995521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9273 5.1956 0.9271 5.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5407 -95.4923 -96.1287 17.9286 1.5618 0.6068

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