GENERAL INFO

Title: bromacil_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403220
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: -3185.15369637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4641 5.1268 -0.6525 5.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0926 -98.3523 -95.9533 -18.2621 1.4373 -0.6103

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Energies

Energy Value Units
SCF Done: -3185.15369637 Eh
Zero-point correction 0.216278 Eh
Thermal correction to Energy 0.231181 Eh
Thermal correction to Enthalpy 0.232125 Eh
Thermal correction to Gibbs Free Energy 0.173016 Eh
Sum of electronic and zero-point Energies -3184.937418 Eh
Sum of electronic and thermal Energies -3184.922515 Eh
Sum of electronic and thermal Enthalpies -3184.921571 Eh
Sum of electronic and thermal Free Energies -3184.980680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4641 5.1268 -0.6525 5.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0926 -98.3523 -95.9533 -18.2621 1.4373 -0.6103

JOB |

Energies

Energy Value Units
SCF Done: -3185.15369637 Eh

Energy Value Units
HF -3185.1536964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4641 5.1268 -0.6525 5.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0926 -98.3523 -95.9533 -18.2621 1.4373 -0.6103

JOB |

Energies

Energy Value Units
SCF Done: -3185.15369637 Eh

Energy Value Units
HF -3185.1536964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4641 5.1268 -0.6525 5.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0926 -98.3523 -95.9533 -18.2621 1.4373 -0.6103

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3185.19802834 Eh

Energy Value Units
HF -3185.1980283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3741 5.0967 -0.6438 5.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4451 -98.1091 -95.5830 -18.1743 1.3986 -0.6037

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