GENERAL INFO

Title: bromacil_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403223
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: -3185.15469168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8890 5.2761 0.8951 5.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0472 -94.9980 -96.3860 18.0590 1.6351 0.8168

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Energies

Energy Value Units
SCF Done: -3185.15469168 Eh
Zero-point correction 0.216037 Eh
Thermal correction to Energy 0.230181 Eh
Thermal correction to Enthalpy 0.231125 Eh
Thermal correction to Gibbs Free Energy 0.173755 Eh
Sum of electronic and zero-point Energies -3184.938654 Eh
Sum of electronic and thermal Energies -3184.924511 Eh
Sum of electronic and thermal Enthalpies -3184.923567 Eh
Sum of electronic and thermal Free Energies -3184.980937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8890 5.2761 0.8951 5.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0472 -94.9980 -96.3860 18.0590 1.6351 0.8168

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Energies

Energy Value Units
SCF Done: -3185.15469168 Eh

Energy Value Units
HF -3185.1546917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8890 5.2761 0.8951 5.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0472 -94.9980 -96.3860 18.0590 1.6351 0.8168

JOB |

Energies

Energy Value Units
SCF Done: -3185.15469168 Eh

Energy Value Units
HF -3185.1546917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8890 5.2761 0.8951 5.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0472 -94.9980 -96.3860 18.0590 1.6351 0.8168

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3185.19900797 Eh

Energy Value Units
HF -3185.199008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8199 5.2069 0.8782 5.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2181 -94.7958 -96.0659 17.9662 1.5653 0.7989

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