GENERAL INFO

Title: bromobutide_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379870
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H22BrNO
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3289.25704424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7870 0.2402 6.8587 7.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2902 -114.8136 -122.1744 -6.9157 -5.2555 -0.8625

JOB |

Energies

Energy Value Units
SCF Done: -3289.25704424 Eh
Zero-point correction 0.342184 Eh
Thermal correction to Energy 0.361461 Eh
Thermal correction to Enthalpy 0.362405 Eh
Thermal correction to Gibbs Free Energy 0.294290 Eh
Sum of electronic and zero-point Energies -3288.914860 Eh
Sum of electronic and thermal Energies -3288.895583 Eh
Sum of electronic and thermal Enthalpies -3288.894639 Eh
Sum of electronic and thermal Free Energies -3288.962754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7870 0.2402 6.8587 7.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2902 -114.8136 -122.1744 -6.9157 -5.2555 -0.8625

JOB |

Energies

Energy Value Units
SCF Done: -3289.25704424 Eh

Energy Value Units
HF -3289.2570442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7870 0.2402 6.8587 7.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2902 -114.8136 -122.1744 -6.9157 -5.2555 -0.8625

JOB |

Energies

Energy Value Units
SCF Done: -3289.25704424 Eh

Energy Value Units
HF -3289.2570442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7870 0.2402 6.8587 7.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2902 -114.8136 -122.1744 -6.9157 -5.2555 -0.8625

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3289.30494753 Eh

Energy Value Units
HF -3289.3049475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7721 0.2352 6.8177 7.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2767 -114.9054 -121.9779 -6.9993 -5.1319 -0.9542

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